 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer03_STD_wB97XD_augccpVDZ.in
 Output=11_L-cysteine_conformer03_STD_wB97XD_augccpVDZ.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  6.554800D-02          -9.011202D-03
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            P    16   1.00
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            ****
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                  1.934190D+01          -1.082310D-01
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            ****
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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            P    16   1.00
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            P    16   1.00
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                  6.995600D-01           2.716570D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
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                  6.995600D-01          -5.388760D-01
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            F    1   1.00
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            ****
            -Ga     0
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                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  1.750446D+00           2.713900D-03
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
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                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
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                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
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                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
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                 29.2935000              0.0066660
                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
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                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
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                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
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                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
                  0.0777920              0.0203880
            S    7   1.00
                 53.4460000             -0.0003080
                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
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                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
                  0.0847070              0.6181780
            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
                  0.3272000              1.0000000
            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
                  0.4690000              1.0000000
            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
                  0.0131000              1.0000000
            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
                  0.0367360              1.0000000
            S    1   1.00
                  0.0137000              1.0000000
            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
                  0.0381770              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  5.7601300             -0.0164110
                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
                  0.0392180              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
                  0.0391720              1.0000000
            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
                  0.0431300              1.0000000
            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
                  0.3661640              0.3299670
            D    1   1.00
                  0.1239770              1.0000000
            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
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            -I     0
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            -Xe     0
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                 11.7533000             -0.1437480
                  4.5708900              0.2705360
                  0.9478400             -0.4015970
                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_augccpVDZ/Gau-47487.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_augccpVDZ/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     47493.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer03_STD_wB97XD_augccpVDZ
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               2.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer03_STD_wB97XD_augccpVDZ.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.845083000000     -0.629592000000     -0.368271000000
  S                                                -2.550001000000     -0.095448000000      0.006088000000
  C                                                 0.226047000000      0.230257000000      0.301697000000
  N                                                 0.230514000000      1.644976000000     -0.071029000000
  C                                                 1.626082000000     -0.372622000000      0.070101000000
  O                                                 1.833639000000     -1.553873000000      0.022374000000
  O                                                 2.594384000000      0.543967000000     -0.033960000000
  H                                                 0.080049000000      0.184070000000      1.385128000000
  H                                                -0.754916000000     -0.556797000000     -1.454089000000
  H                                                -0.711209000000     -1.674807000000     -0.104070000000
  H                                                 2.140357000000      1.414613000000      0.015206000000
  H                                                 0.043667000000      1.756367000000     -1.062669000000
  H                                                -0.495184000000      2.149627000000      0.421558000000
  H                                                -2.582802000000     -0.549740000000      1.270248000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.825431   0.000000
     3  C    1.528240   2.810678   0.000000
     4  N    2.533559   3.281202   1.463002   0.000000
     5  C    2.522867   4.185761   1.541816   2.457281   0.000000
     6  O    2.860498   4.619910   2.417745   3.579297   1.200297
     7  O    3.649512   5.184125   2.412488   2.607964   1.337375
     8  H    2.142971   2.982791   1.094199   2.068158   2.104619
     9  H    1.091984   2.359511   2.159752   2.780599   2.833060
    10  H    1.086370   2.426451   2.161565   3.450926   2.681222
    11  H    3.638500   4.927456   2.269220   1.925618   1.860565
    12  H    2.639103   3.361335   2.055181   1.015219   2.884406
    13  H    2.910381   3.071685   2.053904   1.011905   3.314367
    14  H    2.389726   1.343710   3.071827   3.811896   4.380232
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232227   0.000000
     8  H    2.820039   2.909505   0.000000
     9  H    3.142407   3.800823   3.050771   0.000000
    10  H    2.550856   3.981811   2.509825   1.753399   0.000000
    11  H    2.984298   0.983149   2.763294   3.798406   4.205969
    12  H    3.916504   3.005713   2.909493   2.478240   3.641662
    13  H    4.393026   3.511562   2.263355   3.303066   3.866426
    14  H    4.697917   5.449808   2.764498   3.280736   2.580191
                   11         12         13         14
    11  H    0.000000
    12  H    2.382167   0.000000
    13  H    2.766124   1.627250   0.000000
    14  H    5.267072   4.202258   3.516391   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5284471           1.1655463           0.9618237
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 4 1.00
     Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
     Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
     Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
     Exponent=  1.2200000000D-01 Coefficients=  5.0124000000D-01
 S 1 1.00
     Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.9740000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
     Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
     Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
     Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
     Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
     Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
     Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
     Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
     Exponent=  1.5960000000D-01 Coefficients= -3.1910000000D-03
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
     Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
     Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
     Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
     Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
     Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
     Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
     Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
     Exponent=  1.5960000000D-01 Coefficients=  5.8049600000D-01
 S 1 1.00
     Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
     Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
     Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
     Exponent=  1.5170000000D-01 Coefficients=  4.6884200000D-01
 P 1 1.00
     Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients=  7.0000000000D-04
     Exponent=  1.3570000000D+03 Coefficients=  5.3890000000D-03
     Exponent=  3.0930000000D+02 Coefficients=  2.7406000000D-02
     Exponent=  8.7730000000D+01 Coefficients=  1.0320700000D-01
     Exponent=  2.8560000000D+01 Coefficients=  2.7872300000D-01
     Exponent=  1.0210000000D+01 Coefficients=  4.4854000000D-01
     Exponent=  3.8380000000D+00 Coefficients=  2.7823800000D-01
     Exponent=  7.4660000000D-01 Coefficients=  1.5440000000D-02
     Exponent=  2.2480000000D-01 Coefficients= -2.8640000000D-03
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients= -1.5300000000D-04
     Exponent=  1.3570000000D+03 Coefficients= -1.2080000000D-03
     Exponent=  3.0930000000D+02 Coefficients= -5.9920000000D-03
     Exponent=  8.7730000000D+01 Coefficients= -2.4544000000D-02
     Exponent=  2.8560000000D+01 Coefficients= -6.7459000000D-02
     Exponent=  1.0210000000D+01 Coefficients= -1.5807800000D-01
     Exponent=  3.8380000000D+00 Coefficients= -1.2183100000D-01
     Exponent=  7.4660000000D-01 Coefficients=  5.4900300000D-01
     Exponent=  2.2480000000D-01 Coefficients=  5.7881500000D-01
 S 1 1.00
     Exponent=  2.2480000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.1240000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.3550000000D+01 Coefficients=  3.9919000000D-02
     Exponent=  2.9170000000D+00 Coefficients=  2.1716900000D-01
     Exponent=  7.9730000000D-01 Coefficients=  5.1031900000D-01
     Exponent=  2.1850000000D-01 Coefficients=  4.6221400000D-01
 P 1 1.00
     Exponent=  2.1850000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  5.6110000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.1700000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  2.3000000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients=  7.1000000000D-04
     Exponent=  1.7590000000D+03 Coefficients=  5.4700000000D-03
     Exponent=  4.0080000000D+02 Coefficients=  2.7837000000D-02
     Exponent=  1.1370000000D+02 Coefficients=  1.0480000000D-01
     Exponent=  3.7030000000D+01 Coefficients=  2.8306200000D-01
     Exponent=  1.3270000000D+01 Coefficients=  4.4871900000D-01
     Exponent=  5.0250000000D+00 Coefficients=  2.7095200000D-01
     Exponent=  1.0130000000D+00 Coefficients=  1.5458000000D-02
     Exponent=  3.0230000000D-01 Coefficients= -2.5850000000D-03
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients= -1.6000000000D-04
     Exponent=  1.7590000000D+03 Coefficients= -1.2630000000D-03
     Exponent=  4.0080000000D+02 Coefficients= -6.2670000000D-03
     Exponent=  1.1370000000D+02 Coefficients= -2.5716000000D-02
     Exponent=  3.7030000000D+01 Coefficients= -7.0924000000D-02
     Exponent=  1.3270000000D+01 Coefficients= -1.6541100000D-01
     Exponent=  5.0250000000D+00 Coefficients= -1.1695500000D-01
     Exponent=  1.0130000000D+00 Coefficients=  5.5736800000D-01
     Exponent=  3.0230000000D-01 Coefficients=  5.7275900000D-01
 S 1 1.00
     Exponent=  3.0230000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.8960000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.7700000000D+01 Coefficients=  4.3018000000D-02
     Exponent=  3.8540000000D+00 Coefficients=  2.2891300000D-01
     Exponent=  1.0460000000D+00 Coefficients=  5.0872800000D-01
     Exponent=  2.7530000000D-01 Coefficients=  4.6053100000D-01
 P 1 1.00
     Exponent=  2.7530000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.8560000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1850000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  3.3200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  2.4763500000D-04
     Exponent=  1.6610000000D+04 Coefficients=  1.9202600000D-03
     Exponent=  3.7810000000D+03 Coefficients=  9.9619200000D-03
     Exponent=  1.0710000000D+03 Coefficients=  4.0297500000D-02
     Exponent=  3.4980000000D+02 Coefficients=  1.2860400000D-01
     Exponent=  1.2630000000D+02 Coefficients=  3.0348000000D-01
     Exponent=  4.9260000000D+01 Coefficients=  4.2143200000D-01
     Exponent=  2.0160000000D+01 Coefficients=  2.3078100000D-01
     Exponent=  5.7200000000D+00 Coefficients=  1.7897100000D-02
     Exponent=  2.1820000000D+00 Coefficients= -2.9751600000D-03
     Exponent=  4.3270000000D-01 Coefficients=  8.4952200000D-04
     Exponent=  1.5700000000D-01 Coefficients= -3.6793600000D-04
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients= -6.8703900000D-05
     Exponent=  1.6610000000D+04 Coefficients= -5.2768100000D-04
     Exponent=  3.7810000000D+03 Coefficients= -2.7967100000D-03
     Exponent=  1.0710000000D+03 Coefficients= -1.1265100000D-02
     Exponent=  3.4980000000D+02 Coefficients= -3.8883400000D-02
     Exponent=  1.2630000000D+02 Coefficients= -9.9502500000D-02
     Exponent=  4.9260000000D+01 Coefficients= -1.9974000000D-01
     Exponent=  2.0160000000D+01 Coefficients= -1.2336000000D-01
     Exponent=  5.7200000000D+00 Coefficients=  5.1319400000D-01
     Exponent=  2.1820000000D+00 Coefficients=  6.0712000000D-01
     Exponent=  4.3270000000D-01 Coefficients=  3.9675300000D-02
     Exponent=  1.5700000000D-01 Coefficients= -9.4686400000D-03
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  1.9907700000D-05
     Exponent=  1.6610000000D+04 Coefficients=  1.5348300000D-04
     Exponent=  3.7810000000D+03 Coefficients=  8.0950300000D-04
     Exponent=  1.0710000000D+03 Coefficients=  3.2897400000D-03
     Exponent=  3.4980000000D+02 Coefficients=  1.1296700000D-02
     Exponent=  1.2630000000D+02 Coefficients=  2.9638500000D-02
     Exponent=  4.9260000000D+01 Coefficients=  5.9985100000D-02
     Exponent=  2.0160000000D+01 Coefficients=  4.1324800000D-02
     Exponent=  5.7200000000D+00 Coefficients= -2.0747400000D-01
     Exponent=  2.1820000000D+00 Coefficients= -3.9288900000D-01
     Exponent=  4.3270000000D-01 Coefficients=  6.3284000000D-01
     Exponent=  1.5700000000D-01 Coefficients=  5.5692400000D-01
 S 1 1.00
     Exponent=  1.5700000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  5.0700000000D-02 Coefficients=  1.0000000000D+00
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients=  4.4754100000D-03
     Exponent=  9.4190000000D+01 Coefficients=  3.4170800000D-02
     Exponent=  2.9750000000D+01 Coefficients=  1.4425000000D-01
     Exponent=  1.0770000000D+01 Coefficients=  3.5392800000D-01
     Exponent=  4.1190000000D+00 Coefficients=  4.5908500000D-01
     Exponent=  1.6250000000D+00 Coefficients=  2.0638300000D-01
     Exponent=  4.7260000000D-01 Coefficients=  1.0214100000D-02
     Exponent=  1.4070000000D-01 Coefficients= -6.0312200000D-05
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients= -1.1625100000D-03
     Exponent=  9.4190000000D+01 Coefficients= -8.6566400000D-03
     Exponent=  2.9750000000D+01 Coefficients= -3.9088600000D-02
     Exponent=  1.0770000000D+01 Coefficients= -9.3462500000D-02
     Exponent=  4.1190000000D+00 Coefficients= -1.4799400000D-01
     Exponent=  1.6250000000D+00 Coefficients=  3.0190400000D-02
     Exponent=  4.7260000000D-01 Coefficients=  5.6157300000D-01
     Exponent=  1.4070000000D-01 Coefficients=  5.3477600000D-01
 P 1 1.00
     Exponent=  1.4070000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.9900000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.7900000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  33 primitive shells out of 282 were deleted.
 There are   242 symmetry adapted cartesian basis functions of A   symmetry.
 There are   228 symmetry adapted basis functions of A   symmetry.
   228 basis functions,   447 primitive gaussians,   242 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2313020602 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0069494237 Hartrees.
 Nuclear repulsion after empirical dispersion term =      374.2243526364 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:              17.1 elap:               2.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   228 RedAO= T EigKep=  1.71D-05  NBF=   228
 NBsUse=   228 1.00D-06 EigRej= -1.00D+00 NBFU=   228
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   242   242   242   242   242 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               2.9 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer03_STD_wB97XD_augccpVDZ.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:10 2021, MaxMem=  5368709120 cpu:               3.0 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368587670 LenY=  5368528665
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.887202518349    
 DIIS: error= 6.57D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.887202518349     IErMin= 1 ErrMin= 6.57D-03
 ErrMax= 6.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-03 BMatP= 7.32D-03
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.395 Goal=   None    Shift=    0.000
 GapD=    0.395 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.99D-03 MaxDP=1.73D-01              OVMax= 1.50D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.98D-03    CP:  9.85D-01
 E= -721.892533543255     Delta-E=       -0.005331024906 Rises=F Damp=F
 DIIS: error= 3.78D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.892533543255     IErMin= 2 ErrMin= 3.78D-04
 ErrMax= 3.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 7.32D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03
 Coeff-Com: -0.257D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.256D-01 0.103D+01
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=9.24D-04 MaxDP=3.22D-02 DE=-5.33D-03 OVMax= 5.62D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.80D-04    CP:  9.82D-01  1.13D+00
 E= -721.892701919387     Delta-E=       -0.000168376132 Rises=F Damp=F
 DIIS: error= 3.72D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.892701919387     IErMin= 3 ErrMin= 3.72D-04
 ErrMax= 3.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.47D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03
 Coeff-Com: -0.328D-01 0.472D+00 0.561D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.327D-01 0.470D+00 0.562D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=4.85D-03 DE=-1.68D-04 OVMax= 1.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.78D-05    CP:  9.82D-01  1.14D+00  1.12D+00
 E= -721.892778529401     Delta-E=       -0.000076610014 Rises=F Damp=F
 DIIS: error= 7.36D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.892778529401     IErMin= 4 ErrMin= 7.36D-05
 ErrMax= 7.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 1.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-02-0.941D-02 0.147D+00 0.868D+00
 Coeff:     -0.509D-02-0.941D-02 0.147D+00 0.868D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=8.48D-05 MaxDP=5.17D-03 DE=-7.66D-05 OVMax= 7.59D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  9.81D-01  1.15D+00  1.25D+00  1.18D+00
 E= -721.892784079842     Delta-E=       -0.000005550442 Rises=F Damp=F
 DIIS: error= 4.25D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.892784079842     IErMin= 5 ErrMin= 4.25D-05
 ErrMax= 4.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 5.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.525D-01 0.413D-02 0.389D+00 0.658D+00
 Coeff:      0.122D-02-0.525D-01 0.413D-02 0.389D+00 0.658D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=1.44D-03 DE=-5.55D-06 OVMax= 3.46D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  9.81D-01  1.15D+00  1.28D+00  1.28D+00  1.14D+00
 E= -721.892785238845     Delta-E=       -0.000001159002 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.892785238845     IErMin= 6 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.959D-03-0.203D-01-0.123D-01 0.759D-01 0.274D+00 0.681D+00
 Coeff:      0.959D-03-0.203D-01-0.123D-01 0.759D-01 0.274D+00 0.681D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=6.61D-06 MaxDP=3.75D-04 DE=-1.16D-06 OVMax= 1.18D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  9.81D-01  1.15D+00  1.28D+00  1.30D+00  1.25D+00
                    CP:  1.20D+00
 E= -721.892785339667     Delta-E=       -0.000000100822 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.892785339667     IErMin= 7 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03 0.196D-02-0.606D-02-0.471D-01-0.688D-02 0.314D+00
 Coeff-Com:  0.744D+00
 Coeff:      0.144D-03 0.196D-02-0.606D-02-0.471D-01-0.688D-02 0.314D+00
 Coeff:      0.744D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=1.71D-04 DE=-1.01D-07 OVMax= 5.61D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.81D-01  1.15D+00  1.28D+00  1.32D+00  1.31D+00
                    CP:  1.34D+00  1.18D+00
 E= -721.892785362001     Delta-E=       -0.000000022335 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.892785362001     IErMin= 8 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04 0.215D-02-0.865D-03-0.206D-01-0.230D-01 0.373D-01
 Coeff-Com:  0.236D+00 0.769D+00
 Coeff:     -0.238D-04 0.215D-02-0.865D-03-0.206D-01-0.230D-01 0.373D-01
 Coeff:      0.236D+00 0.769D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=5.60D-05 DE=-2.23D-08 OVMax= 1.62D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  9.81D-01  1.15D+00  1.28D+00  1.32D+00  1.32D+00
                    CP:  1.38D+00  1.28D+00  1.23D+00
 E= -721.892785363476     Delta-E=       -0.000000001475 Rises=F Damp=F
 DIIS: error= 3.18D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.892785363476     IErMin= 9 ErrMin= 3.18D-07
 ErrMax= 3.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.484D-03 0.488D-03-0.131D-02-0.707D-02-0.280D-01
 Coeff-Com: -0.759D-02 0.252D+00 0.791D+00
 Coeff:     -0.259D-04 0.484D-03 0.488D-03-0.131D-02-0.707D-02-0.280D-01
 Coeff:     -0.759D-02 0.252D+00 0.791D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=4.16D-07 MaxDP=2.13D-05 DE=-1.47D-09 OVMax= 7.18D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  9.81D-01  1.15D+00  1.28D+00  1.32D+00  1.32D+00
                    CP:  1.39D+00  1.34D+00  1.35D+00  1.15D+00
 E= -721.892785363658     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.892785363658     IErMin=10 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-05-0.901D-04 0.164D-03 0.156D-02 0.742D-03-0.901D-02
 Coeff-Com: -0.205D-01-0.221D-01 0.148D+00 0.901D+00
 Coeff:     -0.315D-05-0.901D-04 0.164D-03 0.156D-02 0.742D-03-0.901D-02
 Coeff:     -0.205D-01-0.221D-01 0.148D+00 0.901D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=8.13D-06 DE=-1.82D-10 OVMax= 2.16D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.55D-08    CP:  9.81D-01  1.15D+00  1.28D+00  1.32D+00  1.32D+00
                    CP:  1.39D+00  1.35D+00  1.40D+00  1.27D+00  1.21D+00
 E= -721.892785363681     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.26D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.892785363681     IErMin=11 ErrMin= 3.26D-08
 ErrMax= 3.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-13 BMatP= 6.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.656D-04-0.265D-05 0.545D-03 0.882D-03-0.224D-03
 Coeff-Com: -0.471D-02-0.271D-01-0.276D-01 0.230D+00 0.828D+00
 Coeff:      0.139D-05-0.656D-04-0.265D-05 0.545D-03 0.882D-03-0.224D-03
 Coeff:     -0.471D-02-0.271D-01-0.276D-01 0.230D+00 0.828D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=2.06D-06 DE=-2.36D-11 OVMax= 6.73D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  9.81D-01  1.15D+00  1.28D+00  1.32D+00  1.32D+00
                    CP:  1.39D+00  1.35D+00  1.41D+00  1.30D+00  1.29D+00
                    CP:  1.18D+00
 E= -721.892785363681     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.892785363681     IErMin=12 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 7.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-06-0.116D-04-0.222D-04-0.110D-04 0.221D-03 0.868D-03
 Coeff-Com:  0.891D-03-0.536D-02-0.237D-01-0.310D-01 0.241D+00 0.817D+00
 Coeff:      0.854D-06-0.116D-04-0.222D-04-0.110D-04 0.221D-03 0.868D-03
 Coeff:      0.891D-03-0.536D-02-0.237D-01-0.310D-01 0.241D+00 0.817D+00
 Gap=     0.363 Goal=   None    Shift=    0.000
 RMSDP=7.59D-09 MaxDP=2.54D-07 DE= 6.82D-13 OVMax= 2.79D-07

 SCF Done:  E(RwB97XD) =  -721.892785364     A.U. after   12 cycles
            NFock= 12  Conv=0.76D-08     -V/T= 2.0040
 KE= 7.190095574033D+02 PE=-2.452405501155D+03 EE= 6.372788057519D+02
 Leave Link  502 at Fri Aug 13 10:48:55 2021, MaxMem=  5368709120 cpu:             832.3 elap:             104.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   228
 NBasis=   228 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    228 NOA=    32 NOB=    32 NVA=   196 NVB=   196

 **** Warning!!: The largest alpha MO coefficient is  0.49259996D+02

 Leave Link  801 at Fri Aug 13 10:48:55 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4320 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.05D-13 8.33D-09 XBig12= 1.00D+00 2.25D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.05D-13 8.33D-09 XBig12= 2.00D-01 9.43D-02.
     11 vectors produced by pass  2 Test12= 1.05D-13 8.33D-09 XBig12= 3.09D-02 3.01D-02.
     11 vectors produced by pass  3 Test12= 1.05D-13 8.33D-09 XBig12= 2.59D-03 9.55D-03.
     11 vectors produced by pass  4 Test12= 1.05D-13 8.33D-09 XBig12= 1.46D-04 2.64D-03.
     11 vectors produced by pass  5 Test12= 1.05D-13 8.33D-09 XBig12= 4.44D-06 4.10D-04.
     11 vectors produced by pass  6 Test12= 1.05D-13 8.33D-09 XBig12= 1.56D-07 6.07D-05.
     11 vectors produced by pass  7 Test12= 1.05D-13 8.33D-09 XBig12= 3.10D-09 7.48D-06.
     11 vectors produced by pass  8 Test12= 1.05D-13 8.33D-09 XBig12= 6.42D-11 1.03D-06.
     10 vectors produced by pass  9 Test12= 1.05D-13 8.33D-09 XBig12= 9.31D-13 1.17D-07.
      3 vectors produced by pass 10 Test12= 1.05D-13 8.33D-09 XBig12= 1.17D-14 1.33D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   112 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.912244D+02
      2  0.466978D+00  0.770208D+02
      3 -0.205555D+01  0.522319D+00  0.610545D+02
 Isotropic polarizability for W=    0.088559       76.43 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.862289D+02 -0.407318D+01  0.238272D+01
      2   0.528267D+02  0.494496D+01 -0.678080D+01
      3   0.334021D+02 -0.871773D+00  0.439807D+01
      4  -0.859488D+00 -0.109878D+02 -0.886241D+00
      5   0.618163D+01 -0.289012D+01 -0.636607D+02
      6   0.141995D+01  0.117248D+01  0.359991D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.803049D+00  0.402750D+01 -0.254527D+01
      2   0.465910D+01 -0.178695D+01 -0.349532D+02
      3   0.374784D+01  0.118147D+02  0.312078D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.200388D+01  0.795328D+01 -0.447169D+01
      2  -0.379891D+01 -0.230619D+01 -0.970628D+02
      3   0.321369D+01  0.638145D+02  0.431007D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.165944D+00 -0.165235D+01 -0.457893D+00
      2  -0.165235D+01  0.138537D+01  0.162857D+01
      3  -0.457893D+00  0.162857D+01  0.585569D+00
 OR G Eigenvalues:    -1.2510    -0.0625     3.4504  Iso=    -0.7123
 Eigenvectors:
   (1)   0.625996   0.654370  -0.424181
   (2)   0.640717  -0.121514   0.758100
   (3)  -0.444534   0.746348   0.495333
 w=    0.088559 a.u., Optical Rotation Beta=     -0.7123 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -298.13 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   26106 ScalPx= 7.45D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 3.41D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.74D-14 2.78D-09 XBig12= 1.00D+00 3.33D-01.
     30 vectors produced by pass  1 Test12= 1.74D-14 2.78D-09 XBig12= 3.68D-02 3.69D-02.
     30 vectors produced by pass  2 Test12= 1.74D-14 2.78D-09 XBig12= 7.27D-04 5.22D-03.
     30 vectors produced by pass  3 Test12= 1.74D-14 2.78D-09 XBig12= 9.65D-06 4.09D-04.
     30 vectors produced by pass  4 Test12= 1.74D-14 2.78D-09 XBig12= 1.07D-07 3.61D-05.
     30 vectors produced by pass  5 Test12= 1.74D-14 2.78D-09 XBig12= 7.87D-10 2.93D-06.
     30 vectors produced by pass  6 Test12= 1.74D-14 2.78D-09 XBig12= 5.45D-12 2.38D-07.
     30 vectors produced by pass  7 Test12= 1.74D-14 2.78D-09 XBig12= 3.47D-14 2.08D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.67D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 3.13D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 3.13D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.73D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.912244D+02  0.466978D+00 -0.205555D+01
      2   0.466978D+00  0.770208D+02  0.522319D+00
      3  -0.205555D+01  0.522319D+00  0.610545D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.803049D+00  0.402750D+01 -0.254527D+01
      2   0.465910D+01 -0.178695D+01 -0.349532D+02
      3   0.374784D+01  0.118147D+02  0.312078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862289D+02 -0.407318D+01  0.238272D+01
      2   0.528267D+02  0.494496D+01 -0.678080D+01
      3   0.334021D+02 -0.871773D+00  0.439807D+01
      4  -0.859488D+00 -0.109878D+02 -0.886241D+00
      5   0.618163D+01 -0.289012D+01 -0.636607D+02
      6   0.141995D+01  0.117248D+01  0.359991D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827275D+01 -0.279062D+01 -0.170648D+01 -0.515628D+01 -0.182656D+01
      2  -0.279062D+01  0.339871D+00  0.471146D+00 -0.182656D+01  0.311770D+01
      3  -0.170648D+01  0.471146D+00  0.875232D-01 -0.452958D-01 -0.809140D+00
                 6             7             8             9            10 
      1  -0.452958D-01 -0.332085D+01 -0.248120D+00 -0.785330D+00 -0.167049D+02
      2  -0.809140D+00 -0.248120D+00 -0.173388D+01  0.619394D-01  0.212490D+01
      3  -0.482257D+00 -0.785330D+00  0.619394D-01  0.586733D+01  0.439563D+00
                11            12            13            14            15 
      1   0.212490D+01  0.439563D+00  0.459967D+01 -0.322804D+01 -0.530141D-01
      2  -0.286528D+01 -0.483368D+00 -0.322804D+01  0.830225D+00 -0.329200D+00
      3  -0.483368D+00 -0.113870D+01 -0.530141D-01 -0.329200D+00  0.285371D+01
                16            17            18            19            20 
      1  -0.609922D+00 -0.125700D+00 -0.225953D+01 -0.305022D+01  0.256822D+01
      2  -0.125700D+00 -0.112502D+01  0.260057D+01  0.256822D+01  0.114175D+01
      3  -0.225953D+01  0.260057D+01 -0.683876D+01  0.134613D+00  0.557341D+00
                21            22            23            24            25 
      1   0.134613D+00  0.539252D+01  0.247962D-01 -0.494349D-01  0.201248D+01
      2   0.557341D+00  0.247962D-01 -0.221276D+01  0.685934D+00  0.126261D+01
      3   0.758347D+00 -0.494349D-01  0.685934D+00  0.755558D+00  0.817611D+00
                26            27            28            29            30 
      1   0.126261D+01  0.817611D+00  0.273388D+01 -0.155735D+01 -0.120161D+01
      2   0.125736D+01  0.319525D+00 -0.155735D+01  0.205496D+01 -0.106686D+00
      3   0.319525D+00 -0.580068D+01 -0.120161D+01 -0.106686D+00  0.130663D+01
                31            32            33            34            35 
      1  -0.164956D+01  0.226990D+01  0.360036D+00 -0.158322D+01  0.124911D+00
      2   0.226990D+01  0.439738D+01 -0.522102D+00  0.124911D+00 -0.368243D+00
      3   0.360036D+00 -0.522102D+00 -0.835447D+00  0.141417D+01 -0.937338D+00
                36            37            38            39            40 
      1   0.141417D+01  0.431823D+01 -0.211333D+01  0.257559D+00 -0.203936D+01
      2  -0.937338D+00 -0.211333D+01 -0.973789D+00 -0.224621D-01 -0.267076D+01
      3   0.433648D+01  0.257559D+00 -0.224621D-01  0.432965D+00 -0.135884D+00
                41            42            43            44            45 
      1  -0.267076D+01 -0.135884D+00  0.543410D-01 -0.242535D+00  0.207830D+00
      2   0.629740D+01  0.947548D-01 -0.242535D+00 -0.536052D+00  0.344411D+00
      3   0.947548D-01  0.491797D+00  0.207830D+00  0.344411D+00  0.342026D+00
                46            47            48            49            50 
      1   0.174874D+01 -0.322089D+01 -0.116922D+00 -0.430204D+01  0.313127D+01
      2  -0.322089D+01  0.239817D+01 -0.100687D+00  0.313127D+01 -0.130776D+02
      3  -0.116922D+00 -0.100687D+00  0.162050D+00  0.587563D-01 -0.112521D+00
                51            52            53            54            55 
      1   0.587563D-01 -0.213682D-01  0.663707D-01  0.111759D+01  0.879631D+01
      2  -0.112521D+00  0.663707D-01 -0.173273D+00 -0.313987D+01  0.183607D+01
      3  -0.241338D+01  0.111759D+01 -0.313987D+01 -0.280571D+00 -0.227344D+00
                56            57            58            59            60 
      1   0.183607D+01 -0.227344D+00 -0.148238D+01  0.384210D+01 -0.144165D+00
      2   0.215099D+01 -0.210696D+00  0.384210D+01 -0.131576D+01 -0.139164D+00
      3  -0.210696D+00  0.964744D+00 -0.144165D+00 -0.139164D+00  0.481871D+00
                61            62            63            64            65 
      1  -0.125483D+01  0.153247D-01  0.195071D+01 -0.339514D+00 -0.522244D+00
      2   0.153247D-01 -0.428037D-01  0.109384D+01 -0.522244D+00 -0.306991D+00
      3   0.195071D+01  0.109384D+01 -0.445397D+00  0.100092D+01 -0.462441D-01
                66            67            68            69            70 
      1   0.100092D+01 -0.125897D+01 -0.142079D+00  0.943843D-01  0.176716D+01
      2  -0.462441D-01 -0.142079D+00  0.503111D+00  0.921490D+00 -0.188056D+00
      3  -0.875690D+00  0.943843D-01  0.921490D+00 -0.307532D+00 -0.302105D+00
                71            72            73            74            75 
      1  -0.188056D+00 -0.302105D+00 -0.419570D+00  0.295146D+00 -0.680920D+00
      2   0.133604D+01 -0.159915D-01  0.295146D+00  0.519562D-01 -0.389239D-01
      3  -0.159915D-01  0.719314D+01 -0.680920D+00 -0.389239D-01  0.502828D+00
                76            77            78            79            80 
      1   0.118006D+01  0.264073D+00 -0.152312D+00 -0.192546D+01 -0.117229D+00
      2   0.264073D+00 -0.437465D+00 -0.913305D+00 -0.117229D+00 -0.110265D+01
      3  -0.152312D+00 -0.913305D+00  0.497739D+00  0.966062D+00 -0.806079D+00
                81            82            83            84            85 
      1   0.966062D+00  0.402070D+00 -0.694488D+00  0.410520D+00 -0.253907D+01
      2  -0.806079D+00 -0.694488D+00  0.284409D-01 -0.485357D-01  0.109405D+01
      3  -0.792010D+01  0.410520D+00 -0.485357D-01  0.379265D-01  0.784910D-01
                86            87            88            89            90 
      1   0.109405D+01  0.784910D-01  0.160365D+01 -0.321989D+00  0.211267D+00
      2  -0.720735D+01  0.185430D+00 -0.321989D+00  0.113535D+01 -0.906783D+00
      3   0.185430D+00 -0.883342D+00  0.211267D+00 -0.906783D+00 -0.705441D-01
                91            92            93            94            95 
      1  -0.203274D+01  0.205129D+01  0.766413D-01  0.501940D+01 -0.613405D-01
      2   0.205129D+01 -0.444327D+00  0.153434D+00 -0.613405D-01  0.487210D+01
      3   0.766413D-01  0.153434D+00  0.399838D+00  0.243991D-01 -0.350595D-01
                96            97            98            99           100 
      1   0.243991D-01  0.324101D+00 -0.382932D-01  0.645473D+00  0.178536D+00
      2  -0.350595D-01 -0.382932D-01  0.179243D+00  0.588043D+00  0.537795D+00
      3   0.850164D+00  0.645473D+00  0.588043D+00  0.503298D-01 -0.348575D+00
               101           102           103           104           105 
      1   0.537795D+00 -0.348575D+00  0.548519D+00 -0.148469D+00  0.356812D+00
      2  -0.300343D+00  0.629395D+00 -0.148469D+00  0.132712D+01 -0.777381D+00
      3   0.629395D+00 -0.498772D+00  0.356812D+00 -0.777381D+00  0.957670D+00
               106           107           108           109           110 
      1  -0.137432D+01  0.177830D+00 -0.871254D+00 -0.297910D+01  0.194402D+01
      2   0.177830D+00 -0.234538D+01  0.207440D+01  0.194402D+01 -0.301297D+01
      3  -0.871254D+00  0.207440D+01 -0.612018D+01  0.916404D+00 -0.702839D+00
               111           112           113           114           115 
      1   0.916404D+00  0.261081D+01 -0.200994D+01 -0.617376D+00  0.217784D+01
      2  -0.702839D+00 -0.200994D+01  0.349657D+01  0.705757D+00 -0.897820D+00
      3  -0.107275D+01 -0.617376D+00  0.705757D+00  0.988061D+00 -0.875168D+00
               116           117           118           119           120 
      1  -0.897820D+00 -0.875168D+00 -0.924476D+00 -0.458519D+00  0.104562D+01
      2   0.169136D+01  0.122609D+01 -0.458519D+00 -0.262443D+00 -0.508746D-01
      3   0.122609D+01  0.109219D+01  0.104562D+01 -0.508746D-01 -0.106694D+01
               121           122           123           124           125 
      1  -0.923332D+00 -0.539008D+00  0.224603D+00  0.215037D+01  0.532696D+00
      2  -0.539008D+00 -0.590721D+00  0.104451D+01  0.532696D+00  0.182793D+01
      3   0.224603D+00  0.104451D+01 -0.295461D+01 -0.223733D+01 -0.250276D+01
               126 
      1  -0.223733D+01
      2  -0.250276D+01
      3   0.859473D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.191255D+01 -0.298425D+00  0.753426D+00  0.212263D+00 -0.562555D+01
      2   0.578458D+01 -0.151657D+01 -0.140963D+00  0.533714D+00  0.734390D+00
      3  -0.425076D+01  0.570434D+01  0.243947D+01  0.127449D+02  0.488181D+01
                 6             7             8             9            10 
      1  -0.258319D+01 -0.203895D+01  0.251222D+01  0.502203D+01  0.758151D+00
      2   0.568414D+00 -0.966135D+01  0.993152D+00 -0.149060D+01 -0.582306D+01
      3  -0.150357D+01  0.258451D+01 -0.282182D+01  0.211642D+00  0.137191D+02
                11            12            13            14            15 
      1   0.756364D+00 -0.166775D+01  0.284286D+01 -0.160932D-01 -0.879404D+01
      2   0.836989D+00  0.841472D+01 -0.154574D+01  0.371956D+00 -0.746330D+01
      3  -0.133775D+02 -0.178458D+01  0.787653D+01  0.361737D+01 -0.227020D+01
                16            17            18            19            20 
      1  -0.168838D+01  0.644221D+01 -0.296826D+00  0.155355D+01  0.561343D+00
      2  -0.937819D+01 -0.820889D+01  0.213364D+02  0.412560D+01  0.143214D+01
      3   0.516992D+00 -0.460389D+01  0.894308D+01 -0.604146D+01 -0.695771D+01
                21            22            23            24            25 
      1   0.566962D+00  0.580600D+00  0.293308D-01 -0.493341D+00  0.166988D+01
      2   0.358036D+01 -0.788049D+00 -0.244966D+01 -0.319397D+01 -0.295496D+01
      3  -0.276534D+00 -0.180680D+01  0.401179D+01  0.317220D+00 -0.669086D+00
                26            27            28            29            30 
      1   0.406087D+01 -0.219173D+00  0.337926D+01 -0.308046D+00 -0.422356D+01
      2  -0.636374D+00 -0.417869D+01 -0.153950D+01 -0.185719D+01  0.491249D+01
      3   0.173691D+01  0.197593D+00  0.919743D+01 -0.104578D+02 -0.196508D+01
                31            32            33            34            35 
      1  -0.223566D+01  0.291039D+01 -0.261803D+01 -0.399217D+01  0.644041D+01
      2  -0.353232D+00  0.120446D+01  0.115475D+01 -0.188781D+01  0.739883D+00
      3   0.270967D+00 -0.115084D+01  0.848335D+00 -0.500547D+01 -0.108707D+00
                36            37            38            39            40 
      1  -0.928409D+01 -0.138538D+01  0.795617D+00 -0.736674D-01  0.163402D+01
      2   0.328530D+01 -0.394966D+01 -0.223264D+00 -0.618433D+01  0.184868D+01
      3   0.342933D+01  0.800617D+01  0.176189D+01  0.161461D+00  0.128869D+01
                41            42            43            44            45 
      1  -0.419418D+00  0.923627D+01 -0.522238D+00  0.969932D+01  0.450964D+00
      2   0.173493D+01  0.233126D+01 -0.190429D+02  0.203877D+01  0.351251D+01
      3  -0.124099D+02 -0.126303D+01 -0.346646D+01 -0.202571D+01 -0.112582D+01
                46            47            48            49            50 
      1  -0.241405D+00 -0.899372D-01  0.262590D+01 -0.528676D-01 -0.935896D+00
      2  -0.339694D-01 -0.894935D-01  0.517242D+01  0.487956D+00 -0.996104D+00
      3   0.142753D+01 -0.667886D+01  0.631174D-01  0.971860D+01  0.231576D+02
                51            52            53            54            55 
      1  -0.110014D+02  0.633422D+00  0.694574D+00 -0.645628D+00  0.704086D+00
      2  -0.564069D+01  0.327395D+01 -0.581894D+01 -0.125049D+01 -0.929351D-01
      3   0.564940D+00  0.195738D+01  0.558627D+00  0.556487D+01  0.407031D+01
                56            57            58            59            60 
      1  -0.236223D+00 -0.271245D+01  0.199729D+00  0.100749D+00 -0.363899D+01
      2   0.323053D+00  0.919782D+01 -0.112348D+01 -0.139512D+00  0.156108D+01
      3  -0.173674D+02 -0.834043D-01 -0.140261D+02  0.917032D+01 -0.234225D+00
                61            62            63            64            65 
      1  -0.197917D+00  0.202387D+01  0.311212D+00 -0.526625D+00 -0.810742D+00
      2   0.647166D+01  0.110464D+01 -0.192675D+01  0.168873D+01  0.168642D+00
      3   0.597035D+00  0.196259D+01 -0.207907D+01 -0.563214D-01 -0.350748D+00
                66            67            68            69            70 
      1  -0.181220D+00 -0.434893D+00  0.497002D+00 -0.466541D+00 -0.145228D+00
      2   0.192152D+00  0.245587D+00  0.757286D+00  0.275450D+00 -0.300125D+01
      3   0.117971D+00  0.177973D+01 -0.605895D-01 -0.143693D+00  0.325481D+00
                71            72            73            74            75 
      1   0.266267D+01 -0.115709D+01 -0.679152D+00 -0.711810D+00  0.317661D+00
      2   0.331649D-01  0.302845D+01  0.102416D+01  0.257241D+00  0.115397D+01
      3  -0.455654D+00 -0.701405D+00  0.231417D+00 -0.171333D+01  0.349000D+00
                76            77            78            79            80 
      1  -0.543259D+00 -0.193364D+00 -0.143540D+00  0.571599D+00  0.232227D+01
      2   0.735018D+00  0.114009D+01 -0.428045D+00 -0.497154D+01  0.538924D+00
      3   0.340400D+00 -0.398912D+00 -0.643397D+00  0.152469D+01 -0.410245D+00
                81            82            83            84            85 
      1  -0.574284D+01  0.880656D+00 -0.604190D+00  0.625650D+00 -0.149763D+01
      2   0.747029D+01 -0.140932D+00 -0.119410D+00  0.143043D+01 -0.111984D+01
      3  -0.112792D+01 -0.326477D+01 -0.636125D+00 -0.738287D+00  0.557088D+01
                86            87            88            89            90 
      1   0.453093D+01 -0.292896D+01  0.757836D+00 -0.106444D+01  0.196868D+00
      2   0.872659D+00  0.479246D+00 -0.650194D+00  0.302346D+00  0.133874D+00
      3  -0.715887D+01  0.197493D+00 -0.233151D+01  0.160152D+01 -0.738157D+00
                91            92            93            94            95 
      1  -0.430467D+00 -0.703270D-01 -0.909723D+00 -0.155913D+00 -0.209287D+00
      2  -0.932108D-01  0.451855D+00 -0.109464D+01  0.193332D+00 -0.243672D+00
      3  -0.100653D+02  0.912295D+01 -0.249617D+00  0.128232D+02 -0.180518D+02
                96            97            98            99           100 
      1  -0.110469D+01 -0.957987D+00  0.104447D+01 -0.318503D+00  0.441427D+00
      2   0.242070D+01 -0.158034D+01  0.194872D+01  0.105424D+00 -0.101268D+01
      3   0.625922D+00  0.297233D+00 -0.940847D+00 -0.340033D+00 -0.513355D+00
               101           102           103           104           105 
      1  -0.621430D+00  0.162710D+01 -0.508637D+00  0.164914D+01 -0.253216D+01
      2  -0.145121D+00 -0.255574D+00  0.626577D-02 -0.614206D+00 -0.668690D-02
      3   0.877394D+00 -0.387485D+00  0.191832D+01 -0.435533D+00  0.114180D+01
               106           107           108           109           110 
      1   0.261206D+01 -0.221863D+01  0.130625D+02 -0.259613D+01  0.138348D+01
      2  -0.304393D+01  0.423776D+00 -0.274223D+01  0.209507D+01  0.286281D+00
      3  -0.310595D+01  0.129559D+01 -0.324480D+01 -0.111867D+02  0.303673D+01
               111           112           113           114           115 
      1   0.334238D+01  0.154134D+01 -0.134999D+01 -0.217327D+01  0.265987D+01
      2   0.913046D-01 -0.992586D-01  0.537838D+00 -0.569104D+00 -0.213222D+01
      3   0.240281D+01  0.748906D+01 -0.388098D+01 -0.165276D+01  0.645941D+01
               116           117           118           119           120 
      1  -0.884694D+00 -0.174818D+01  0.545737D-01  0.254326D+00 -0.907059D-01
      2  -0.596315D+00 -0.469707D+00 -0.305522D+01  0.456356D+00  0.405394D+01
      3  -0.181104D+01 -0.183525D+01 -0.150858D+01 -0.147571D+01 -0.311094D+00
               121           122           123           124           125 
      1  -0.558917D+00 -0.122946D+01 -0.128224D+01  0.873579D+00  0.477678D+01
      2   0.979049D+00 -0.291045D+01  0.851090D+01  0.294920D+01  0.690165D+01
      3  -0.378532D+00 -0.105602D+01  0.298589D+01  0.315743D+00  0.602268D+01
               126 
      1   0.630998D+00
      2  -0.257845D+02
      3  -0.715407D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.455480D+02  0.778249D+01  0.490154D+01  0.189408D+02  0.138288D+02
      2   0.226218D+02 -0.420062D+01 -0.347741D+01 -0.927226D+01 -0.139610D+02
      3   0.229262D+02 -0.358188D+01 -0.142413D+01 -0.966856D+01  0.132198D+00
      4   0.352747D+01 -0.104554D+02 -0.256524D+01  0.106796D+02 -0.190778D+01
      5   0.428525D+01 -0.249342D+01 -0.562253D+01  0.899184D+00 -0.167887D-01
      6   0.513162D+01  0.239932D+01 -0.189838D+00 -0.168832D-01  0.352955D+01
                 6             7             8             9            10 
      1  -0.137779D+01  0.135782D+02 -0.133803D+01  0.121151D+02  0.100713D+03
      2   0.163595D+01 -0.762431D+01  0.182222D+01  0.245353D+01 -0.506737D+02
      3  -0.258160D+00 -0.595386D+01 -0.484193D+00 -0.145686D+02 -0.500389D+02
      4   0.707776D+00  0.141305D+01  0.422033D+01  0.449980D+00 -0.436379D+01
      5   0.140299D+01  0.342466D+01 -0.290132D+00 -0.463694D+01 -0.127730D+01
      6   0.300426D+01  0.520611D+00  0.918287D+00 -0.389638D+01 -0.112942D+00
                11            12            13            14            15 
      1  -0.114122D+02 -0.255391D+01 -0.224737D+02  0.355791D+01 -0.399546D+01
      2   0.758041D+01  0.435947D-01  0.165901D+02  0.148167D+02  0.832961D+00
      3   0.383176D+01  0.251031D+01  0.588360D+01 -0.183746D+02  0.316250D+01
      4   0.294220D+02  0.345905D+01  0.319925D+02  0.187334D+01  0.335667D+01
      5   0.344004D+01  0.162965D+02  0.645456D+00  0.373413D+01 -0.136336D+02
      6   0.315569D-01  0.128276D+01  0.943883D+00  0.278941D+01  0.103860D+02
                16            17            18            19            20 
      1  -0.171252D+01 -0.262027D+01  0.565665D+01 -0.888605D+00  0.264245D+01
      2  -0.305304D+01 -0.245243D+01 -0.837511D+01  0.470757D+01 -0.129219D+01
      3   0.476556D+01  0.507270D+01  0.271846D+01 -0.381897D+01 -0.135026D+01
      4   0.222796D+01  0.633825D+01 -0.131501D+02  0.648569D+01  0.764657D+01
      5   0.255391D+02 -0.126646D+02  0.377036D+02  0.204555D+01 -0.114425D-01
      6   0.555676D+00  0.141662D+02  0.938061D+01 -0.177088D+01 -0.144293D+01
                21            22            23            24            25 
      1  -0.224063D+00 -0.102538D+02  0.129449D+01 -0.213308D+01 -0.101114D+02
      2  -0.116763D+01  0.439233D+01 -0.622334D+01  0.810718D+00  0.401262D+01
      3   0.139170D+01  0.586152D+01  0.492885D+01  0.132236D+01  0.609878D+01
      4   0.496309D+00 -0.745532D+01 -0.106525D+02 -0.992853D+00  0.236496D+01
      5   0.183987D+01  0.652121D+00 -0.134959D+00 -0.403014D+01 -0.671566D+00
      6   0.443964D+00 -0.272834D+01  0.758867D+00 -0.255788D+01 -0.614259D-01
                26            27            28            29            30 
      1  -0.143323D+01  0.541769D+01  0.152855D+02 -0.757295D+01  0.117239D+01
      2   0.441641D+01  0.877081D+01 -0.135893D+02  0.104490D+02  0.148229D+01
      3  -0.298318D+01 -0.141885D+02 -0.169618D+01 -0.287605D+01 -0.265468D+01
      4  -0.426821D+00 -0.509730D+00  0.535107D+01 -0.450372D+01 -0.324271D+01
      5   0.171021D+00 -0.165158D+01  0.704518D+00 -0.124907D+01  0.454561D+01
      6   0.134362D+01 -0.159259D+01 -0.563479D+01  0.161454D+01  0.718995D+01
                31            32            33            34            35 
      1  -0.263880D+01 -0.155737D+02  0.650343D+00 -0.121939D+01 -0.122488D+01
      2   0.822666D+01  0.257784D+02 -0.332546D+01  0.246478D+01 -0.326562D+01
      3  -0.558786D+01 -0.102047D+02  0.267512D+01 -0.124539D+01  0.449049D+01
      4   0.229543D+01  0.137410D+02  0.102900D+01 -0.413736D+01  0.540787D+00
      5  -0.725766D+00  0.268484D+00  0.245298D+01  0.409831D+01  0.261743D+01
      6   0.292888D+01 -0.394201D+01  0.228004D+01  0.764496D+01 -0.125707D+01
                36            37            38            39            40 
      1   0.475149D+01 -0.100708D+02 -0.128618D+02 -0.859350D+00  0.371896D+00
      2  -0.137839D+01  0.325598D+01  0.120800D+02 -0.143154D+01  0.523308D+01
      3  -0.337309D+01  0.681484D+01  0.781792D+00  0.229089D+01 -0.560498D+01
      4   0.642162D+01 -0.850186D+01 -0.145080D+02 -0.801315D-01 -0.236664D+02
      5   0.188923D+01 -0.662231D+00  0.324783D+00 -0.801868D+01  0.190262D+01
      6   0.147664D+02  0.860235D+00 -0.136749D+00 -0.160519D+01 -0.942673D+00
                41            42            43            44            45 
      1   0.643952D+01  0.199820D+00  0.274131D+01  0.329426D+01 -0.473923D+01
      2  -0.185630D+02  0.186499D+00 -0.275868D+01 -0.237604D+01 -0.668185D+01
      3   0.121235D+02 -0.386319D+00  0.173673D-01 -0.918227D+00  0.114211D+02
      4   0.301140D+02  0.890348D+00 -0.509096D+00  0.302341D+01  0.277224D+01
      5  -0.163560D+00  0.247232D+01  0.297612D+01  0.214059D+01  0.357215D+01
      6   0.150879D+01 -0.132716D+02  0.410638D+00  0.346318D+01 -0.829631D+00
                46            47            48            49            50 
      1   0.122083D+02 -0.636790D+01 -0.187696D+00 -0.114163D+02 -0.229638D+02
      2  -0.189498D+01 -0.256299D+01  0.464749D+00 -0.237613D+01  0.440017D+02
      3  -0.103133D+02  0.893090D+01 -0.277053D+00  0.137924D+02 -0.210379D+02
      4  -0.193178D+02  0.244069D+02  0.840056D-01  0.273920D+02 -0.569261D+02
      5   0.464962D+00 -0.399206D+00  0.796909D+01 -0.165069D+01  0.830503D+00
      6  -0.406476D+00  0.348116D+00 -0.360962D+01  0.118598D+01 -0.145173D+01
                51            52            53            54            55 
      1   0.374968D+00 -0.530334D+00 -0.197402D+00 -0.389997D+01  0.567283D+02
      2  -0.156586D+00  0.980543D+00  0.738241D+00  0.334014D+01 -0.333852D+02
      3  -0.218382D+00 -0.450209D+00 -0.540839D+00  0.559827D+00 -0.233432D+02
      4  -0.144976D+00  0.363840D+00 -0.119925D+01 -0.133453D+02  0.216058D+02
      5  -0.108961D+02  0.969017D+01 -0.135304D+02 -0.113535D+01 -0.117832D-01
      6   0.171943D+02 -0.416441D+01  0.141587D+02  0.568056D+00 -0.401254D+00
                56            57            58            59            60 
      1   0.988032D+01  0.141690D+00 -0.532435D+01  0.138956D+02  0.449651D+00
      2  -0.344352D+01  0.356817D+00  0.635864D+01 -0.615694D+01 -0.147772D+00
      3  -0.643680D+01 -0.498507D+00 -0.103429D+01 -0.773868D+01 -0.301879D+00
      4   0.211951D+02 -0.429056D+00  0.210417D+02  0.236841D+01 -0.104383D+01
      5   0.183901D+00  0.170385D+02  0.211161D+00 -0.855612D+00  0.420002D+01
      6  -0.302944D+00  0.455868D+01 -0.792527D+00 -0.822161D+00  0.713275D+01
                61            62            63            64            65 
      1  -0.134686D+01 -0.111430D+01  0.700119D+01  0.480458D+00 -0.541776D+00
      2   0.133302D+01  0.376405D-01 -0.856199D+01 -0.351399D+01  0.267389D+00
      3   0.138397D-01  0.107666D+01  0.156081D+01  0.303353D+01  0.274387D+00
      4  -0.587652D+00 -0.169338D+01  0.540993D+01 -0.294231D+00  0.272428D+00
      5   0.162182D+02  0.612621D+01 -0.308340D+01 -0.685306D+00  0.339327D-01
      6   0.196029D+01  0.486855D+01 -0.523162D+00  0.642309D+00  0.300408D+00
                66            67            68            69            70 
      1   0.774177D+00 -0.138313D+00 -0.429660D+01  0.246186D+00  0.223567D+01
      2   0.977614D+00 -0.742317D+00  0.110387D+01  0.874998D+00  0.997200D+00
      3  -0.175179D+01  0.880630D+00  0.319274D+01 -0.112118D+01 -0.323287D+01
      4   0.228469D+00  0.221760D+01  0.871326D+00  0.375043D+00 -0.104768D+01
      5   0.452400D+01 -0.399243D+00  0.164366D+00  0.496370D+00  0.416139D+01
      6  -0.403734D+00  0.137499D+00 -0.376263D+00  0.583165D+01 -0.261891D+00
                71            72            73            74            75 
      1  -0.102808D+01 -0.169785D+02  0.340050D+01 -0.598426D+00  0.210808D+01
      2   0.825451D+00 -0.124699D+02 -0.451760D+01  0.206937D+00  0.549625D+00
      3   0.202624D+00  0.294484D+02  0.111710D+01  0.391489D+00 -0.265771D+01
      4   0.903584D+00  0.520033D+00 -0.533054D+00  0.217527D+01  0.142720D+01
      5  -0.578535D-01  0.174799D+01 -0.831330D+00  0.813768D+00  0.609592D+01
      6   0.381808D+01  0.263337D+01  0.392542D+00 -0.619062D+00 -0.349118D+00
                76            77            78            79            80 
      1  -0.274845D+01 -0.474847D+01  0.284684D+00  0.605985D+01 -0.248926D+01
      2   0.136319D+01  0.219698D+01  0.912839D+00 -0.116510D+01  0.620429D+00
      3   0.138526D+01  0.255150D+01 -0.119752D+01 -0.489475D+01  0.186883D+01
      4   0.482753D+00  0.282752D+00  0.118489D+01  0.190373D+01  0.846461D+00
      5   0.608068D+00  0.118419D+01 -0.637156D+00  0.229811D+01  0.110457D+01
      6  -0.508674D+00  0.837187D+00  0.524195D+01 -0.104015D+01  0.535642D+01
                81            82            83            84            85 
      1  -0.226925D+02  0.194410D+01  0.165186D+01 -0.605980D+00  0.920962D+01
      2  -0.856188D+01  0.161196D+01 -0.190919D+01  0.975927D+00 -0.801872D+01
      3   0.312543D+02 -0.355606D+01  0.257327D+00 -0.369947D+00 -0.119089D+01
      4  -0.931671D-01 -0.848123D+00  0.595895D+01  0.107215D+00  0.236335D+01
      5   0.104582D+02 -0.167008D+00  0.475107D+00  0.207760D+01 -0.230911D+00
      6   0.911268D+01 -0.720458D+00 -0.222539D+00 -0.446426D+00 -0.254671D-01
                86            87            88            89            90 
      1  -0.201834D+02 -0.386285D+00 -0.390315D+01  0.313021D+01 -0.451890D+01
      2   0.283281D+02 -0.114080D+01  0.270366D+01 -0.379987D+01  0.221245D+01
      3  -0.814469D+01  0.152709D+01  0.119949D+01  0.669659D+00  0.230645D+01
      4   0.730982D+01 -0.291851D+00  0.674763D+00 -0.176429D+01  0.605635D+00
      5   0.313096D+00  0.817747D+00  0.100830D+01  0.816914D+00  0.115605D+00
      6   0.913955D+00  0.406513D+01 -0.135715D+01  0.497302D+01 -0.203260D+00
                91            92            93            94            95 
      1  -0.143607D+02  0.488528D+01 -0.328561D+00  0.177266D+02 -0.690812D+01
      2   0.116025D+02 -0.119286D+01  0.457774D+00 -0.948897D+01  0.105662D+02
      3   0.275821D+01 -0.369242D+01 -0.129213D+00 -0.823759D+01 -0.365812D+01
      4   0.344421D+01  0.222529D-03  0.402178D+00  0.715686D+01  0.204159D+02
      5   0.259677D+00 -0.154011D+00 -0.135166D+01 -0.341193D+00  0.599230D+00
      6   0.107979D+00  0.178725D+00  0.176148D+01  0.466364D+00  0.261693D+00
                96            97            98            99           100 
      1  -0.809645D-01  0.781562D+00 -0.341517D+00 -0.618094D+00 -0.137433D+01
      2   0.623546D-01 -0.450118D+00  0.393416D+00  0.593626D-02  0.106763D+01
      3   0.186098D-01 -0.331445D+00 -0.518989D-01  0.612158D+00  0.306706D+00
      4   0.454365D-01  0.214792D+00  0.669539D+00  0.296119D+01 -0.641930D-01
      5   0.444626D+01  0.322422D+01  0.281798D+01  0.328343D+00  0.679571D+00
      6   0.164796D+01  0.156850D+01  0.266954D+01  0.403352D+00 -0.107422D+01
               101           102           103           104           105 
      1   0.187600D+01 -0.209575D+01  0.171035D+00 -0.451564D+01  0.282096D+01
      2  -0.194779D+01  0.134620D+01 -0.340286D+00  0.471632D+01 -0.293205D+01
      3   0.717883D-01  0.749555D+00  0.169251D+00 -0.200676D+00  0.111089D+00
      4   0.264977D+01 -0.174757D+01  0.306772D+01 -0.143503D+01  0.124526D+01
      5  -0.961665D+00  0.203696D+01 -0.216520D+00  0.446053D+00 -0.781059D+00
      6   0.287732D+01 -0.313131D+01  0.192620D+01 -0.361443D+01  0.695639D+01
               106           107           108           109           110 
      1  -0.810784D+00  0.770651D+01 -0.127178D+02 -0.245933D+01  0.808462D+01
      2  -0.177891D+00 -0.542702D+01 -0.109820D+01  0.688461D+01 -0.130359D+02
      3   0.988675D+00 -0.227949D+01  0.138160D+02 -0.442528D+01  0.495131D+01
      4  -0.331247D+01  0.151312D+01 -0.240544D+01 -0.864070D+01  0.914179D+01
      5   0.216007D+01 -0.359702D+00 -0.173860D+00 -0.155468D+01  0.166326D+01
      6  -0.370368D+01  0.101050D+02 -0.229149D+02  0.523127D+01 -0.468695D+01
               111           112           113           114           115 
      1   0.121100D+01  0.534354D+01 -0.877240D+01 -0.197052D+01  0.272946D+01
      2  -0.324466D+01 -0.896873D+01  0.148779D+02  0.370529D+01 -0.353619D+01
      3   0.203366D+01  0.362520D+01 -0.610552D+01 -0.173477D+01  0.806731D+00
      4   0.340634D+01  0.930568D+01 -0.850191D+01 -0.269315D+01  0.501511D+01
      5   0.149790D+01  0.179427D+00 -0.132564D+01 -0.103256D+01  0.178865D+01
      6  -0.568206D+01 -0.382825D+01  0.479823D+01  0.464233D+01 -0.500111D+01
               116           117           118           119           120 
      1  -0.449657D+01 -0.453862D+01  0.557454D+01  0.317467D+01 -0.619430D+01
      2   0.556581D+01  0.315365D+01 -0.499358D+01 -0.131001D+01  0.403702D+01
      3  -0.106924D+01  0.138496D+01 -0.580957D+00 -0.186466D+01  0.215727D+01
      4  -0.343716D+01 -0.411033D+01  0.261642D+01  0.361891D+01 -0.102374D+01
      5  -0.201291D+01 -0.179106D+01 -0.530543D+01 -0.114366D+01  0.121254D+02
      6   0.698211D+01  0.488986D+01 -0.224493D+01 -0.338812D+00  0.180454D+00
               121           122           123           124           125 
      1   0.291892D+01 -0.240141D+01  0.456928D+01 -0.712123D+01  0.180432D+01
      2  -0.233394D+01  0.121244D+01 -0.622522D+00  0.764389D+01  0.255315D+01
      3  -0.584980D+00  0.118897D+01 -0.394676D+01 -0.522661D+00 -0.435748D+01
      4   0.435084D+01  0.291370D+01 -0.572331D+01 -0.458394D+01 -0.953458D+01
      5  -0.153372D+01 -0.504350D+01  0.147220D+02  0.153086D+02  0.135879D+02
      6  -0.801528D+00 -0.466877D+01  0.850119D+01  0.339612D+01  0.545524D+01
               126 
      1  -0.494149D+01
      2  -0.135122D+02
      3   0.184537D+02
      4   0.144735D+02
      5  -0.453984D+02
      6  -0.112721D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 11:04:35 2021, MaxMem=  5368709120 cpu:            7510.4 elap:             940.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.06355 -19.31684 -19.26228 -14.47732 -10.43611
 Alpha  occ. eigenvalues --  -10.36887 -10.34950  -8.08160  -6.03100  -6.02735
 Alpha  occ. eigenvalues --   -6.02082  -1.21678  -1.13411  -1.03544  -0.91150
 Alpha  occ. eigenvalues --   -0.83018  -0.74315  -0.70062  -0.65337  -0.60691
 Alpha  occ. eigenvalues --   -0.58289  -0.55599  -0.54820  -0.52525  -0.50713
 Alpha  occ. eigenvalues --   -0.48915  -0.46400  -0.42711  -0.40977  -0.39426
 Alpha  occ. eigenvalues --   -0.36183  -0.33892
 Alpha virt. eigenvalues --    0.02402   0.03908   0.04626   0.05062   0.06220
 Alpha virt. eigenvalues --    0.06963   0.07239   0.07887   0.08723   0.09995
 Alpha virt. eigenvalues --    0.10791   0.11891   0.12586   0.13067   0.13810
 Alpha virt. eigenvalues --    0.14362   0.14836   0.15057   0.15410   0.16434
 Alpha virt. eigenvalues --    0.16930   0.17076   0.18418   0.18950   0.19681
 Alpha virt. eigenvalues --    0.20090   0.20440   0.22151   0.23371   0.25039
 Alpha virt. eigenvalues --    0.25520   0.26469   0.27306   0.27546   0.28387
 Alpha virt. eigenvalues --    0.29069   0.29470   0.30619   0.30748   0.31890
 Alpha virt. eigenvalues --    0.32681   0.33111   0.34568   0.34828   0.37268
 Alpha virt. eigenvalues --    0.37811   0.38169   0.38785   0.38980   0.40547
 Alpha virt. eigenvalues --    0.42379   0.42441   0.43856   0.44981   0.45756
 Alpha virt. eigenvalues --    0.46562   0.47991   0.48489   0.49801   0.50212
 Alpha virt. eigenvalues --    0.51110   0.51996   0.53014   0.53089   0.54541
 Alpha virt. eigenvalues --    0.55153   0.56548   0.57941   0.58986   0.60466
 Alpha virt. eigenvalues --    0.61786   0.62375   0.63719   0.65000   0.65404
 Alpha virt. eigenvalues --    0.65828   0.66717   0.67537   0.69074   0.71626
 Alpha virt. eigenvalues --    0.72345   0.73662   0.75127   0.76546   0.78179
 Alpha virt. eigenvalues --    0.78551   0.79051   0.79720   0.81870   0.83881
 Alpha virt. eigenvalues --    0.86572   0.87729   0.88589   0.90428   0.91844
 Alpha virt. eigenvalues --    0.92029   0.94591   0.95451   0.97069   0.98059
 Alpha virt. eigenvalues --    1.00292   1.01745   1.04237   1.05331   1.06024
 Alpha virt. eigenvalues --    1.06953   1.07513   1.09379   1.10501   1.12624
 Alpha virt. eigenvalues --    1.13528   1.15312   1.16777   1.17473   1.19100
 Alpha virt. eigenvalues --    1.22725   1.24374   1.25942   1.27477   1.30214
 Alpha virt. eigenvalues --    1.31766   1.35287   1.38048   1.39154   1.40640
 Alpha virt. eigenvalues --    1.43834   1.46418   1.48107   1.52582   1.56299
 Alpha virt. eigenvalues --    1.60133   1.62104   1.63208   1.65042   1.65711
 Alpha virt. eigenvalues --    1.68703   1.70514   1.74062   1.74863   1.80266
 Alpha virt. eigenvalues --    1.81873   1.83179   1.83772   1.85852   1.87208
 Alpha virt. eigenvalues --    1.90682   1.93211   1.94828   1.96278   1.99230
 Alpha virt. eigenvalues --    2.00336   2.06529   2.08135   2.10338   2.14081
 Alpha virt. eigenvalues --    2.14962   2.17809   2.18615   2.20518   2.21439
 Alpha virt. eigenvalues --    2.24402   2.25263   2.29192   2.30590   2.34461
 Alpha virt. eigenvalues --    2.36598   2.38173   2.43217   2.45151   2.49224
 Alpha virt. eigenvalues --    2.56525   2.58547   2.62328   2.67240   2.69250
 Alpha virt. eigenvalues --    2.73385   2.77534   2.82078   2.87725   2.92252
 Alpha virt. eigenvalues --    3.03998   3.09906   3.13012   3.19626   3.35623
 Alpha virt. eigenvalues --    3.39455   3.44642   3.44967   3.47878   3.51497
 Alpha virt. eigenvalues --    3.55200   3.55859   3.64707   3.79677   3.88524
 Alpha virt. eigenvalues --    4.05209
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.028271   0.224917   0.427350  -0.112178  -0.156856  -0.019477
     2  S    0.224917  15.775905  -0.063191   0.039891  -0.048535   0.004252
     3  C    0.427350  -0.063191   5.883595   0.171486  -0.713981  -0.005679
     4  N   -0.112178   0.039891   0.171486   6.674449  -0.075356  -0.008407
     5  C   -0.156856  -0.048535  -0.713981  -0.075356   6.190013   0.352154
     6  O   -0.019477   0.004252  -0.005679  -0.008407   0.352154   8.257286
     7  O   -0.031242   0.002947   0.210578  -0.072691  -0.178296  -0.097307
     8  H   -0.108729  -0.049759  -0.016991  -0.064825  -0.071387   0.006153
     9  H    0.251476  -0.273468  -0.036417  -0.084831   0.057024   0.015881
    10  H    0.110897  -0.121277   0.108601   0.021567  -0.085893  -0.009040
    11  H    0.006341  -0.001859  -0.119488   0.058542  -0.023040   0.017313
    12  H   -0.072901  -0.007893  -0.130065   0.426516   0.047739   0.001415
    13  H    0.004983  -0.004838   0.066939   0.294280  -0.027052   0.001157
    14  H    0.019206   0.263989  -0.056383  -0.004275   0.011206  -0.001127
               7          8          9         10         11         12
     1  C   -0.031242  -0.108729   0.251476   0.110897   0.006341  -0.072901
     2  S    0.002947  -0.049759  -0.273468  -0.121277  -0.001859  -0.007893
     3  C    0.210578  -0.016991  -0.036417   0.108601  -0.119488  -0.130065
     4  N   -0.072691  -0.064825  -0.084831   0.021567   0.058542   0.426516
     5  C   -0.178296  -0.071387   0.057024  -0.085893  -0.023040   0.047739
     6  O   -0.097307   0.006153   0.015881  -0.009040   0.017313   0.001415
     7  O    8.330465   0.009966  -0.005231   0.006750   0.262844  -0.001005
     8  H    0.009966   1.584499   0.081628  -0.046124  -0.000835   0.030747
     9  H   -0.005231   0.081628   1.375606  -0.236852  -0.000129   0.003565
    10  H    0.006750  -0.046124  -0.236852   1.618196   0.000486   0.004799
    11  H    0.262844  -0.000835  -0.000129   0.000486   0.610278  -0.005240
    12  H   -0.001005   0.030747   0.003565   0.004799  -0.005240   0.824562
    13  H    0.005776  -0.078940  -0.007076  -0.002957   0.002187  -0.140371
    14  H   -0.000469  -0.006943   0.024927  -0.052749   0.000036  -0.001363
              13         14
     1  C    0.004983   0.019206
     2  S   -0.004838   0.263989
     3  C    0.066939  -0.056383
     4  N    0.294280  -0.004275
     5  C   -0.027052   0.011206
     6  O    0.001157  -0.001127
     7  O    0.005776  -0.000469
     8  H   -0.078940  -0.006943
     9  H   -0.007076   0.024927
    10  H   -0.002957  -0.052749
    11  H    0.002187   0.000036
    12  H   -0.140371  -0.001363
    13  H    0.855370   0.001079
    14  H    0.001079   0.754362
 Mulliken charges:
               1
     1  C    0.427941
     2  S    0.258920
     3  C    0.273648
     4  N   -0.264168
     5  C    0.722259
     6  O   -0.514575
     7  O   -0.443085
     8  H   -0.268459
     9  H   -0.166103
    10  H   -0.316404
    11  H    0.192563
    12  H    0.019495
    13  H    0.029462
    14  H    0.048505
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.054566
     2  S    0.307425
     3  C    0.005189
     4  N   -0.215210
     5  C    0.722259
     6  O   -0.514575
     7  O   -0.250521
 Electronic spatial extent (au):  <R**2>=           1132.5544
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.5738    Y=              2.7779    Z=              0.4487  Tot=              3.8134
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.8721   YY=            -51.3773   ZZ=            -44.6988
   XY=              4.7368   XZ=             -2.0466   YZ=             -1.4664
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8894   YY=              1.6055   ZZ=              8.2839
   XY=              4.7368   XZ=             -2.0466   YZ=             -1.4664
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -1.6013  YYY=             13.9162  ZZZ=             -0.2303  XYY=             -3.7086
  XXY=             10.6098  XXZ=              9.3448  XZZ=              0.4491  YZZ=              1.6659
  YYZ=             -0.9359  XYZ=              1.7560
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1169.6128 YYYY=           -305.1306 ZZZZ=            -76.8769 XXXY=             12.4952
 XXXZ=            -25.0113 YYYX=             10.8920 YYYZ=             -3.2164 ZZZX=             -3.9799
 ZZZY=             -4.9177 XXYY=           -244.7770 XXZZ=           -181.5854 YYZZ=            -60.5922
 XXYZ=             -6.9257 YYXZ=             -3.4003 ZZXY=              0.5648
 N-N= 3.742243526364D+02 E-N=-2.452405498599D+03  KE= 7.190095574033D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 11:04:36 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.03347218D+00 1.11948957D+00 1.69205143D-01
 Polarizability= 8.30750922D+01-4.34967656D-01 6.79882038D+01
                -2.54365063D+00-4.49004461D-01 5.49928389D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        1.0230    1.0278        0.2354    0.2335
 2     -1.0230   -1.0278       -0.2615   -0.2612       -7.0980   -7.1018
 3     -0.2354   -0.2335       15.0858   15.0850        0.2623    0.2612
 4      0.2615    0.2612       -0.0000    0.0000       -0.2355   -0.2335
 5     -7.9878   -7.9832        0.2355    0.2335        1.0293    1.0278
 6     -0.2623   -0.2612       -1.0293   -1.0278       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -3.0833   -3.0833        0.7005    0.7005
 2      0.7835    0.7835       -0.0000    0.0000        0.7005    0.7005
 3      0.7835    0.7835       -3.0833   -3.0833        0.0000    0.0000
 4     -3.0833   -3.0833       -0.7835   -0.7835      -21.3053  -21.3053
 5     -0.7005   -0.7005       45.2549   45.2549        0.7835    0.7835
 6    -23.9495  -23.9495        0.7005    0.7005        3.0833    3.0833
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.2150    0.0000       -4.6743   -4.1111       -1.1137   -0.9340
 2      4.0947    4.1111        1.3287    1.0446       27.8796   28.4071
 3      1.1076    0.9340      -59.8512  -60.3398       -0.7476   -1.0446
 4     -0.9241   -1.0446        0.1626    0.0000        0.9406    0.9340
 5     31.9651   31.9327       -1.1278   -0.9340       -4.0321   -4.1111
 6      1.0817    1.0446        4.0014    4.1111        0.0189    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0374    0.0000        1.2932    1.2026       -8.7952   -8.6866
 2     -1.4467   -1.2026      -23.7033  -23.1384        5.2350    5.1800
 3      8.7689    8.6866        5.2811    4.6355       23.5043   23.1384
 4     23.1420   23.1384        0.3045    0.0000        8.8532    8.6866
 5    -10.1320   -9.8154       -8.6250   -8.6866        0.9473    1.2026
 6    -23.1141  -23.1384       -1.4117   -1.2026        0.0568    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     19.3436   19.4246        4.3317    4.4594        5.0364    5.0092
 2     52.5560   52.6729        3.5324    3.2014        4.9206    5.0092
 3     52.5135   52.6729        4.5874    4.4594        8.9876    9.1635
 4      1.1038    1.2580      -33.8798  -33.2483        0.6012    0.6046
 5      4.2351    4.1544       13.2337   12.6279       33.8353   33.2483
 6    -13.8616  -13.2325       -4.2264   -4.1544       -1.8435   -1.2580
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0780   -2.7920    0.0030    0.0036    0.0039    2.4853
 Low frequencies ---   65.7931   92.6053  174.4698
 Diagonal vibrational polarizability:
       31.0331761      29.6485797      29.4927433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     65.7910                92.6051               174.4698
 Red. masses --      4.9470                 3.0491                 5.6630
 Frc consts  --      0.0126                 0.0154                 0.1016
 IR Inten    --      1.5462                 6.9247                15.7399
 RamAct Fr= 1--      0.3616                 0.4846                 0.4540
  Dep-P Fr= 1--      0.7483                 0.7246                 0.7065
  Dep-U Fr= 1--      0.8560                 0.8403                 0.8280
 Alpha2 Fr= 1--      0.0000                 0.0002                 0.0003
 Beta2  Fr= 1--      0.0516                 0.0679                 0.0627
 AlphaG Fr= 1--      0.0004                -0.0005                -0.0011
 Gamma2 Fr= 1--      0.2173                 0.8098                 0.0402
 Delta2 Fr= 1--      0.0982                 0.3260                -0.0082
 Raman1 Fr= 1--       1.446                  1.938                  1.816
 ROA1   Fr= 1--      24.004                 88.173                  3.602
 CID1   Fr= 1--      16.597                 45.488                  1.983
 Raman2 Fr= 1--       0.619                  0.814                  0.752
 ROA2   Fr= 1--       4.430                 16.827                  1.032
 CID2   Fr= 1--       7.156                 20.661                  1.372
 Raman3 Fr= 1--       1.238                  1.629                  1.504
 ROA3   Fr= 1--      24.004                 88.173                  3.602
 CID3   Fr= 1--      19.389                 54.131                  2.395
 RC180  Fr= 1--       0.712                  0.681                  0.656
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.03     0.00  -0.15   0.22    -0.08  -0.07  -0.22
     2  16    -0.01   0.00   0.08     0.01   0.09  -0.09     0.04   0.17   0.09
     3   6    -0.01   0.02  -0.10     0.01  -0.07   0.10    -0.04  -0.20  -0.13
     4   7     0.01  -0.02  -0.24    -0.08  -0.08   0.05    -0.13  -0.17  -0.02
     5   6    -0.00   0.01  -0.01     0.02   0.00  -0.02     0.05  -0.04  -0.01
     6   8    -0.02   0.02  -0.23     0.08   0.02  -0.11     0.24  -0.01   0.12
     7   8     0.05   0.01   0.36    -0.03   0.06  -0.04    -0.09   0.11   0.05
     8   1     0.00   0.16  -0.09     0.10  -0.03   0.12    -0.10  -0.29  -0.14
     9   1    -0.09  -0.16   0.02     0.11  -0.42   0.21    -0.17   0.11  -0.22
    10   1    -0.03  -0.02   0.13    -0.11  -0.10   0.48    -0.20  -0.13  -0.39
    11   1     0.06   0.02   0.33    -0.07   0.03   0.02    -0.25   0.04   0.00
    12   1     0.30  -0.14  -0.31    -0.08  -0.14   0.04    -0.12  -0.11  -0.02
    13   1    -0.18  -0.03  -0.51    -0.14  -0.13   0.01    -0.18  -0.27   0.00
    14   1     0.06   0.11   0.12    -0.14   0.50   0.05     0.05  -0.28  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    211.3663               264.3713               295.8078
 Red. masses --      1.0950                 6.8719                 1.1817
 Frc consts  --      0.0288                 0.2830                 0.0609
 IR Inten    --     14.5999                 9.3388                20.6995
 RamAct Fr= 1--      0.7300                 3.4385                 0.5097
  Dep-P Fr= 1--      0.3992                 0.2312                 0.3219
  Dep-U Fr= 1--      0.5706                 0.3756                 0.4871
 Alpha2 Fr= 1--      0.0054                 0.0429                 0.0049
 Beta2  Fr= 1--      0.0694                 0.2152                 0.0414
 AlphaG Fr= 1--      0.0065                -0.0109                -0.0034
 Gamma2 Fr= 1--     -0.4950                -0.1699                -0.3215
 Delta2 Fr= 1--      0.0470                 0.0363                -0.0260
 Raman1 Fr= 1--       2.920                 13.754                  2.039
 ROA1   Fr= 1--     -46.012                -15.151                -31.691
 CID1   Fr= 1--     -15.757                 -1.102                -15.544
 Raman2 Fr= 1--       0.833                  2.583                  0.497
 ROA2   Fr= 1--     -12.255                 -4.369                 -7.507
 CID2   Fr= 1--     -14.711                 -1.691                -15.120
 Raman3 Fr= 1--       1.666                  5.166                  0.993
 ROA3   Fr= 1--     -46.012                -15.151                -31.691
 CID3   Fr= 1--     -27.617                 -2.933                -31.914
 RC180  Fr= 1--       0.141                 -0.249                 -0.026
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05     0.14  -0.09  -0.07    -0.01   0.02  -0.01
     2  16     0.00  -0.02   0.00     0.30   0.04   0.02    -0.03  -0.01   0.00
     3   6    -0.01  -0.01  -0.03    -0.06   0.02   0.02    -0.00  -0.01   0.03
     4   7    -0.00   0.01   0.02    -0.25   0.01   0.03     0.04  -0.01   0.06
     5   6    -0.01  -0.01  -0.01    -0.14   0.05   0.03    -0.00   0.00   0.02
     6   8     0.00  -0.01   0.02    -0.30   0.02  -0.00     0.02   0.01   0.01
     7   8    -0.01   0.00   0.01    -0.06  -0.05  -0.03    -0.00   0.01  -0.06
     8   1    -0.02  -0.05  -0.04    -0.14  -0.01   0.01    -0.03  -0.02   0.03
     9   1    -0.05   0.05  -0.06     0.20  -0.08  -0.06    -0.02   0.07  -0.01
    10   1     0.03  -0.00  -0.09     0.16  -0.08  -0.05    -0.02   0.00  -0.06
    11   1    -0.02  -0.00   0.00     0.07  -0.00   0.09     0.06   0.02   0.17
    12   1    -0.06   0.05   0.04     0.06  -0.05  -0.04     0.71  -0.06  -0.08
    13   1     0.03   0.00   0.08    -0.59  -0.20  -0.24    -0.43  -0.16  -0.46
    14   1     0.41   0.83   0.32     0.30  -0.14  -0.05     0.02   0.08   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    349.7414               423.0823               519.6032
 Red. masses --      4.1262                 2.3872                 6.3129
 Frc consts  --      0.2974                 0.2518                 1.0042
 IR Inten    --     12.6644                 3.7230                 1.4243
 RamAct Fr= 1--      2.5018                 0.3548                 2.4427
  Dep-P Fr= 1--      0.1697                 0.7471                 0.7485
  Dep-U Fr= 1--      0.2902                 0.8552                 0.8562
 Alpha2 Fr= 1--      0.0368                 0.0000                 0.0001
 Beta2  Fr= 1--      0.1210                 0.0506                 0.3486
 AlphaG Fr= 1--      0.0085                -0.0004                 0.0021
 Gamma2 Fr= 1--     -0.1589                -0.5309                 0.8798
 Delta2 Fr= 1--     -0.1922                -0.1490                 0.3574
 Raman1 Fr= 1--      10.007                  1.419                  9.771
 ROA1   Fr= 1--     -21.406                -55.736                 95.897
 CID1   Fr= 1--      -2.139                -39.269                  9.814
 Raman2 Fr= 1--       1.452                  0.607                  4.183
 ROA2   Fr= 1--      -2.277                -11.551                 18.256
 CID2   Fr= 1--      -1.568                -19.031                  4.364
 Raman3 Fr= 1--       2.904                  1.214                  8.366
 ROA3   Fr= 1--     -21.406                -55.736                 95.897
 CID3   Fr= 1--      -7.371                -45.916                 11.463
 RC180  Fr= 1--      -0.420                  0.710                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.01     0.04   0.15   0.00     0.03   0.16   0.11
     2  16    -0.07   0.01   0.00    -0.02  -0.00  -0.01     0.06  -0.02  -0.01
     3   6     0.04   0.04  -0.13     0.01   0.00   0.19    -0.02   0.16  -0.07
     4   7    -0.25   0.07   0.07    -0.13  -0.08  -0.10    -0.15   0.27   0.00
     5   6     0.09   0.04  -0.08     0.04  -0.02   0.10    -0.04  -0.22  -0.07
     6   8     0.01   0.03   0.07     0.05  -0.01  -0.06     0.28  -0.19  -0.01
     7   8     0.29  -0.12   0.01     0.05  -0.04  -0.02    -0.21  -0.12   0.04
     8   1     0.14  -0.08  -0.11    -0.01   0.09   0.19     0.09   0.24  -0.05
     9   1    -0.11  -0.17  -0.02     0.10   0.58   0.03     0.03  -0.02   0.10
    10   1    -0.06  -0.01   0.11     0.03   0.04  -0.41     0.14   0.21   0.25
    11   1     0.56  -0.02   0.03     0.09  -0.02  -0.10    -0.23  -0.14   0.13
    12   1    -0.17   0.18   0.07    -0.32  -0.38  -0.10     0.03   0.34  -0.03
    13   1    -0.48  -0.24   0.06    -0.12  -0.03  -0.13    -0.43  -0.01  -0.10
    14   1    -0.10   0.01   0.00     0.05   0.11   0.03    -0.03  -0.04  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    595.4732               685.2120               764.8085
 Red. masses --      3.5593                 4.3162                 3.1438
 Frc consts  --      0.7436                 1.1940                 1.0835
 IR Inten    --      9.0443                 9.4853                 5.0737
 RamAct Fr= 1--      1.1654                11.6234                 2.0542
  Dep-P Fr= 1--      0.2149                 0.1873                 0.1946
  Dep-U Fr= 1--      0.3538                 0.3156                 0.3257
 Alpha2 Fr= 1--      0.0152                 0.1632                 0.0283
 Beta2  Fr= 1--      0.0687                 0.6113                 0.1115
 AlphaG Fr= 1--      0.0123                 0.0344                 0.0013
 Gamma2 Fr= 1--      0.7564                 0.0547                -0.5827
 Delta2 Fr= 1--      0.3143                -0.0429                 0.0376
 Raman1 Fr= 1--       4.662                 46.494                  8.217
 ROA1   Fr= 1--      82.676                  3.877                -54.736
 CID1   Fr= 1--      17.736                  0.083                 -6.662
 Raman2 Fr= 1--       0.825                  7.336                  1.338
 ROA2   Fr= 1--      15.639                  1.655                -14.286
 CID2   Fr= 1--      18.963                  0.226                -10.675
 Raman3 Fr= 1--       1.649                 14.672                  2.677
 ROA3   Fr= 1--      82.676                  3.877                -54.736
 CID3   Fr= 1--      50.124                  0.264                -20.450
 RC180  Fr= 1--      -0.292                 -0.369                 -0.349
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.11     0.27  -0.08  -0.14     0.18   0.04  -0.05
     2  16     0.01   0.01   0.01    -0.14   0.04   0.03    -0.06   0.02   0.01
     3   6    -0.20   0.05   0.06     0.13   0.02  -0.01     0.01   0.00   0.04
     4   7     0.02   0.07  -0.01    -0.04   0.08  -0.01     0.03  -0.08   0.01
     5   6    -0.06   0.03   0.23     0.14  -0.07   0.19    -0.16   0.07  -0.17
     6   8     0.14   0.08  -0.09    -0.08  -0.13  -0.06     0.07   0.13   0.04
     7   8     0.05  -0.13  -0.07    -0.03   0.10  -0.04    -0.07  -0.14   0.05
     8   1    -0.58   0.12   0.00    -0.14   0.06  -0.05     0.16  -0.11   0.06
     9   1     0.01  -0.32  -0.11     0.39  -0.42  -0.15     0.46  -0.24  -0.04
    10   1    -0.05  -0.08   0.12     0.13   0.01   0.27     0.08   0.12   0.28
    11   1     0.29  -0.03   0.01    -0.27  -0.01   0.04     0.19  -0.01  -0.11
    12   1     0.04   0.13  -0.00    -0.13   0.05   0.00    -0.07  -0.24   0.01
    13   1     0.24   0.32   0.05    -0.19  -0.15   0.01    -0.00  -0.07  -0.04
    14   1     0.19  -0.06  -0.01     0.36  -0.11  -0.01     0.52  -0.17  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.9931               846.4274               854.4940
 Red. masses --      1.7628                 1.2455                 2.5915
 Frc consts  --      0.6498                 0.5258                 1.1149
 IR Inten    --      4.1367               104.4655                19.2368
 RamAct Fr= 1--      6.3039                 1.1671                10.6217
  Dep-P Fr= 1--      0.1079                 0.4519                 0.0993
  Dep-U Fr= 1--      0.1948                 0.6225                 0.1807
 Alpha2 Fr= 1--      0.1082                 0.0071                 0.1863
 Beta2  Fr= 1--      0.2047                 0.1211                 0.3200
 AlphaG Fr= 1--     -0.0165                -0.0293                 0.0172
 Gamma2 Fr= 1--      0.0858                -0.6607                -0.9833
 Delta2 Fr= 1--     -0.3467                -0.2858                 0.0983
 Raman1 Fr= 1--      25.215                  4.668                 42.487
 ROA1   Fr= 1--      -2.857                -72.577                -91.252
 CID1   Fr= 1--      -0.113                -15.546                 -2.148
 Raman2 Fr= 1--       2.456                  1.453                  3.839
 ROA2   Fr= 1--       4.833                -13.571                -24.385
 CID2   Fr= 1--       1.968                 -9.340                 -6.351
 Raman3 Fr= 1--       4.912                  2.906                  7.679
 ROA3   Fr= 1--      -2.857                -72.577                -91.252
 CID3   Fr= 1--      -0.582                -24.974                -11.883
 RC180  Fr= 1--      -0.610                  0.245                 -0.639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.17  -0.01     0.04   0.05   0.02    -0.01   0.11   0.02
     2  16     0.03  -0.02  -0.01    -0.00  -0.00   0.00     0.01  -0.02  -0.00
     3   6    -0.03  -0.00  -0.00     0.01   0.01  -0.05     0.14  -0.04  -0.15
     4   7    -0.02  -0.07   0.01    -0.03  -0.08  -0.03     0.06  -0.04   0.01
     5   6     0.05  -0.02   0.02    -0.01   0.01   0.02    -0.05   0.05   0.21
     6   8    -0.02  -0.04  -0.01     0.00   0.01   0.01     0.01   0.09  -0.05
     7   8     0.05   0.05  -0.01    -0.01  -0.01  -0.05    -0.08  -0.08  -0.01
     8   1    -0.09  -0.05  -0.01    -0.02   0.04  -0.05     0.00  -0.05  -0.16
     9   1     0.09  -0.37  -0.02     0.01   0.02   0.02    -0.23  -0.09  -0.01
    10   1    -0.33   0.27   0.46     0.06   0.06   0.05    -0.01   0.14   0.14
    11   1    -0.05   0.01  -0.04     0.11  -0.00   0.93     0.10   0.01  -0.27
    12   1     0.00  -0.10   0.01     0.02   0.13  -0.00    -0.29  -0.04   0.07
    13   1     0.00  -0.02  -0.01     0.20   0.03   0.17    -0.30  -0.59   0.08
    14   1     0.57  -0.20  -0.07    -0.06   0.03   0.01    -0.32   0.10   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    893.1814               964.1480              1057.8680
 Red. masses --      1.7083                 1.4025                 1.8740
 Frc consts  --      0.8030                 0.7682                 1.2356
 IR Inten    --     95.5567                47.3243                55.1036
 RamAct Fr= 1--      3.0081                 3.0260                 0.8888
  Dep-P Fr= 1--      0.7176                 0.4334                 0.4446
  Dep-U Fr= 1--      0.8356                 0.6047                 0.6156
 Alpha2 Fr= 1--      0.0017                 0.0198                 0.0056
 Beta2  Fr= 1--      0.4189                 0.3050                 0.0912
 AlphaG Fr= 1--     -0.0120                -0.0285                 0.0198
 Gamma2 Fr= 1--      0.2446                 0.2296                -0.1836
 Delta2 Fr= 1--      0.1823                 0.5871                -0.2256
 Raman1 Fr= 1--      12.032                 12.104                  3.555
 ROA1   Fr= 1--      29.315                 40.831                -24.846
 CID1   Fr= 1--       2.436                  3.373                 -6.989
 Raman2 Fr= 1--       5.027                  3.660                  1.094
 ROA2   Fr= 1--       4.411                  0.814                 -2.602
 CID2   Fr= 1--       0.877                  0.222                 -2.378
 Raman3 Fr= 1--      10.054                  7.319                  2.188
 ROA3   Fr= 1--      29.315                 40.831                -24.846
 CID3   Fr= 1--       2.916                  5.578                -11.354
 RC180  Fr= 1--       0.671                  0.209                  0.231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07  -0.02    -0.06  -0.06   0.07    -0.04   0.02  -0.13
     2  16     0.00  -0.00  -0.01    -0.01   0.01  -0.02     0.01  -0.02   0.01
     3   6     0.06  -0.05   0.08     0.10  -0.01  -0.03     0.16   0.00   0.09
     4   7     0.09   0.14  -0.03    -0.05  -0.01  -0.02    -0.08   0.03  -0.01
     5   6    -0.02   0.00  -0.03    -0.00   0.02   0.06     0.05   0.03  -0.00
     6   8    -0.00   0.01   0.02    -0.00   0.03  -0.01    -0.01   0.04   0.00
     7   8    -0.02  -0.00  -0.02    -0.04  -0.03   0.00    -0.06  -0.06   0.01
     8   1     0.12  -0.03   0.09     0.31   0.20   0.01     0.22  -0.23   0.08
     9   1     0.01  -0.01  -0.01     0.09   0.23   0.10    -0.08  -0.31  -0.15
    10   1    -0.25  -0.11  -0.10    -0.22  -0.15  -0.22    -0.40   0.04   0.13
    11   1     0.11   0.03   0.50    -0.01  -0.02  -0.12    -0.07  -0.06   0.04
    12   1    -0.50  -0.29   0.01     0.28   0.38  -0.02     0.22  -0.10  -0.06
    13   1    -0.26  -0.26  -0.08     0.12   0.06   0.14     0.21   0.47  -0.07
    14   1     0.28  -0.11  -0.04     0.56  -0.19  -0.08    -0.39   0.15   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1126.3624              1149.3501              1211.1985
 Red. masses --      3.5170                 1.2127                 2.3076
 Frc consts  --      2.6289                 0.9438                 1.9945
 IR Inten    --      7.4557                10.2398                17.8265
 RamAct Fr= 1--      1.8155                 4.8028                 4.5094
  Dep-P Fr= 1--      0.7471                 0.5749                 0.3336
  Dep-U Fr= 1--      0.8552                 0.7301                 0.5002
 Alpha2 Fr= 1--      0.0001                 0.0158                 0.0417
 Beta2  Fr= 1--      0.2588                 0.5844                 0.3760
 AlphaG Fr= 1--      0.0002                -0.0067                 0.0147
 Gamma2 Fr= 1--      0.1497                 1.8171                -0.3155
 Delta2 Fr= 1--     -0.4874                 0.8164                -0.0901
 Raman1 Fr= 1--       7.262                 19.211                 18.038
 ROA1   Fr= 1--      -1.228                200.565                -33.169
 CID1   Fr= 1--      -0.169                 10.440                 -1.839
 Raman2 Fr= 1--       3.105                  7.013                  4.512
 ROA2   Fr= 1--       7.491                 37.079                 -6.851
 CID2   Fr= 1--       2.412                  5.287                 -1.519
 Raman3 Fr= 1--       6.211                 14.026                  9.023
 ROA3   Fr= 1--      -1.228                200.565                -33.169
 CID3   Fr= 1--      -0.198                 14.299                 -3.676
 RC180  Fr= 1--       0.710                  0.460                  0.000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.11  -0.11    -0.02  -0.02   0.05    -0.01   0.00   0.01
     2  16     0.01   0.00  -0.00    -0.01   0.01  -0.01     0.00  -0.00  -0.00
     3   6     0.09   0.36   0.05     0.01   0.03  -0.05    -0.04  -0.01   0.04
     4   7     0.02  -0.17   0.06    -0.02   0.01   0.04     0.02  -0.02  -0.01
     5   6    -0.03  -0.03  -0.03     0.06   0.02   0.03     0.25   0.08  -0.09
     6   8     0.02  -0.05   0.00    -0.01   0.01  -0.01    -0.03   0.08   0.01
     7   8    -0.02   0.02   0.01    -0.03  -0.03  -0.00    -0.06  -0.12   0.01
     8   1     0.14   0.63   0.07     0.07  -0.38  -0.06    -0.49   0.35  -0.01
     9   1    -0.25  -0.15  -0.13    -0.40   0.02   0.02    -0.07   0.02   0.01
    10   1     0.23  -0.05  -0.04     0.49   0.02  -0.02    -0.04  -0.00  -0.00
    11   1     0.04   0.04  -0.02    -0.09  -0.06   0.06    -0.54  -0.31   0.07
    12   1    -0.10  -0.24   0.08    -0.04  -0.42  -0.01    -0.05   0.19   0.02
    13   1    -0.06  -0.32   0.09     0.06   0.32  -0.17    -0.13  -0.28   0.05
    14   1    -0.01  -0.01  -0.01     0.29  -0.13  -0.06     0.03  -0.01  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1253.4108              1272.4726              1334.2829
 Red. masses --      1.3544                 1.4041                 1.2913
 Frc consts  --      1.2537                 1.3395                 1.3545
 IR Inten    --      3.8577                 3.6113                 5.4484
 RamAct Fr= 1--      2.5650                 1.3660                 4.1124
  Dep-P Fr= 1--      0.3654                 0.5683                 0.6036
  Dep-U Fr= 1--      0.5353                 0.7247                 0.7528
 Alpha2 Fr= 1--      0.0214                 0.0047                 0.0111
 Beta2  Fr= 1--      0.2288                 0.1650                 0.5160
 AlphaG Fr= 1--      0.0469                -0.0114                -0.0248
 Gamma2 Fr= 1--     -0.1518                -1.1513                 0.4568
 Delta2 Fr= 1--     -0.7863                 0.0006                 0.0532
 Raman1 Fr= 1--      10.260                  5.464                 16.449
 ROA1   Fr= 1--     -39.731               -110.504                 45.555
 CID1   Fr= 1--      -3.873                -20.224                  2.769
 Raman2 Fr= 1--       2.746                  1.980                  6.191
 ROA2   Fr= 1--       2.647                -27.635                 10.538
 CID2   Fr= 1--       0.964                -13.958                  1.702
 Raman3 Fr= 1--       5.492                  3.960                 12.383
 ROA3   Fr= 1--     -39.731               -110.504                 45.555
 CID3   Fr= 1--      -7.235                -27.906                  3.679
 RC180  Fr= 1--       0.071                  0.449                  0.506
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.02    -0.10   0.02  -0.05    -0.09  -0.02   0.03
     2  16     0.01  -0.00   0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
     3   6    -0.10   0.02  -0.08     0.03  -0.09   0.09     0.11   0.02  -0.04
     4   7     0.02  -0.01   0.03    -0.01   0.02  -0.05    -0.01  -0.00   0.02
     5   6     0.07   0.02   0.05    -0.02   0.00  -0.00    -0.00   0.01  -0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.01   0.00     0.00  -0.01   0.00
     7   8    -0.00  -0.03  -0.01     0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.62   0.04   0.03     0.17   0.04   0.12    -0.63  -0.15  -0.16
     9   1     0.66   0.04   0.03     0.09  -0.16  -0.05     0.64   0.10   0.09
    10   1     0.04   0.00  -0.03     0.82   0.16   0.13     0.15  -0.02  -0.09
    11   1    -0.18  -0.10   0.05    -0.01  -0.00  -0.01     0.14   0.07  -0.03
    12   1    -0.09  -0.18   0.02     0.10   0.34  -0.03     0.02  -0.14  -0.01
    13   1    -0.04   0.06  -0.10    -0.01  -0.16   0.12     0.04   0.11  -0.03
    14   1    -0.18   0.07   0.03    -0.01   0.00  -0.00    -0.06   0.03   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1397.8206              1406.2648              1470.3141
 Red. masses --      1.2720                 1.6349                 1.0902
 Frc consts  --      1.4643                 1.9049                 1.3886
 IR Inten    --     17.2828               435.7402                 6.6194
 RamAct Fr= 1--      6.0101                 4.5546                 4.0434
  Dep-P Fr= 1--      0.7240                 0.1140                 0.6996
  Dep-U Fr= 1--      0.8399                 0.2046                 0.8233
 Alpha2 Fr= 1--      0.0027                 0.0771                 0.0036
 Beta2  Fr= 1--      0.8413                 0.1553                 0.5548
 AlphaG Fr= 1--     -0.0098                -0.0875                 0.0120
 Gamma2 Fr= 1--      1.6428                -0.3297                -0.0696
 Delta2 Fr= 1--     -0.8907                -0.1051                -0.0115
 Raman1 Fr= 1--      24.040                 18.218                 16.174
 ROA1   Fr= 1--     129.209                -35.011                 -7.052
 CID1   Fr= 1--       5.375                 -1.922                 -0.436
 Raman2 Fr= 1--      10.095                  1.864                  6.658
 ROA2   Fr= 1--      46.554                 -7.072                 -1.578
 CID2   Fr= 1--       4.611                 -3.794                 -0.237
 Raman3 Fr= 1--      20.191                  3.728                 13.315
 ROA3   Fr= 1--     129.209                -35.011                 -7.052
 CID3   Fr= 1--       6.399                 -9.392                 -0.530
 RC180  Fr= 1--       0.680                 -0.591                  0.647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.00     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.02  -0.12  -0.04    -0.07   0.02   0.02     0.02  -0.02  -0.01
     4   7    -0.02   0.02   0.06     0.02  -0.02  -0.02    -0.00   0.00   0.01
     5   6     0.01   0.01  -0.01     0.15   0.05  -0.01    -0.01  -0.00  -0.00
     6   8    -0.00  -0.01   0.00    -0.02  -0.06  -0.00     0.00   0.00  -0.00
     7   8    -0.02   0.00   0.00    -0.12  -0.01   0.01     0.00   0.00  -0.00
     8   1    -0.03   0.81  -0.01     0.11  -0.20   0.04    -0.02   0.11  -0.01
     9   1    -0.07  -0.15  -0.03    -0.02   0.06  -0.00    -0.04   0.68   0.01
    10   1     0.10   0.02  -0.07    -0.02   0.01   0.06    -0.02   0.15   0.70
    11   1     0.25   0.13  -0.01     0.82   0.41  -0.10    -0.01  -0.01   0.00
    12   1    -0.05  -0.28   0.03    -0.00   0.18   0.00    -0.02  -0.05   0.00
    13   1     0.05   0.30  -0.13    -0.00  -0.09   0.03     0.01   0.06  -0.03
    14   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.8256              1836.5748              2667.4054
 Red. masses --      1.0887                 9.8740                 1.0386
 Frc consts  --      1.7843                19.6229                 4.3538
 IR Inten    --     32.4082               304.2978                 2.0614
 RamAct Fr= 1--      2.7290                12.8901               120.9500
  Dep-P Fr= 1--      0.6392                 0.3670                 0.2070
  Dep-U Fr= 1--      0.7799                 0.5370                 0.3430
 Alpha2 Fr= 1--      0.0055                 0.1070                 1.6122
 Beta2  Fr= 1--      0.3547                 1.1536                 6.9141
 AlphaG Fr= 1--      0.0044                 0.1326                 0.5852
 Gamma2 Fr= 1--     -0.0176                 0.0142                 0.3326
 Delta2 Fr= 1--     -0.0567                 0.7908                -1.6191
 Raman1 Fr= 1--      10.916                 51.561                483.800
 ROA1   Fr= 1--      -3.505                 26.674                -19.884
 CID1   Fr= 1--      -0.321                  0.517                 -0.041
 Raman2 Fr= 1--       4.257                 13.844                 82.969
 ROA2   Fr= 1--       0.031                 -5.985                 20.935
 CID2   Fr= 1--       0.007                 -0.432                  0.252
 Raman3 Fr= 1--       8.514                 27.687                165.939
 ROA3   Fr= 1--      -3.505                 26.674                -19.884
 CID3   Fr= 1--      -0.412                  0.963                 -0.120
 RC180  Fr= 1--       0.560                  0.074                 -0.314
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00   0.00
     2  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6    -0.03  -0.01  -0.01     0.01  -0.04  -0.01    -0.00   0.00   0.00
     4   7    -0.03   0.06  -0.03     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     5   6     0.01   0.00  -0.00    -0.15   0.71   0.03     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.09  -0.44  -0.02    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.04  -0.06  -0.01    -0.00   0.00   0.00
     8   1     0.02   0.03  -0.00     0.01   0.02   0.00     0.00   0.00   0.00
     9   1     0.01   0.02  -0.00    -0.02  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01   0.00   0.01    -0.05   0.01  -0.01    -0.00   0.00   0.00
    11   1     0.02   0.01  -0.02    -0.47  -0.18   0.06     0.00  -0.00  -0.00
    12   1     0.42  -0.54  -0.15     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    13   1     0.16  -0.33   0.60    -0.02  -0.03  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.01   0.00     0.01   0.00   0.00    -0.02  -0.34   0.94
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3037.6484              3063.6099              3139.6750
 Red. masses --      1.0816                 1.0679                 1.0978
 Frc consts  --      5.8801                 5.9053                 6.3760
 IR Inten    --      3.5507                 9.4489                 0.7170
 RamAct Fr= 1--    103.8718                44.0711                48.5785
  Dep-P Fr= 1--      0.1572                 0.0641                 0.3633
  Dep-U Fr= 1--      0.2718                 0.1205                 0.5330
 Alpha2 Fr= 1--      1.5764                 0.8416                 0.4083
 Beta2  Fr= 1--      4.7047                 0.8855                 4.3151
 AlphaG Fr= 1--     -0.5817                 0.1952                 0.1548
 Gamma2 Fr= 1--     -0.0167                -2.1658                -0.9793
 Delta2 Fr= 1--      1.9737                -0.9639                 0.7718
 Raman1 Fr= 1--     415.487                176.284                194.314
 ROA1   Fr= 1--      61.555               -238.757                -69.315
 CID1   Fr= 1--       0.148                 -1.354                 -0.357
 Raman2 Fr= 1--      56.456                 10.625                 51.781
 ROA2   Fr= 1--     -16.190                -44.267                -29.677
 CID2   Fr= 1--      -0.287                 -4.166                 -0.573
 Raman3 Fr= 1--     112.912                 21.251                103.563
 ROA3   Fr= 1--      61.555               -238.757                -69.315
 CID3   Fr= 1--       0.545                -11.235                 -0.669
 RC180  Fr= 1--      -0.456                 -0.759                  0.066
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.02     0.01  -0.02  -0.07     0.01  -0.08   0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.00  -0.08     0.00   0.00  -0.02    -0.00  -0.00   0.01
     4   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     8   1    -0.14  -0.04   0.94    -0.04  -0.01   0.29     0.01   0.00  -0.06
     9   1     0.03   0.02  -0.30    -0.07  -0.07   0.88     0.03   0.01  -0.32
    10   1     0.00  -0.05   0.02    -0.03   0.33  -0.10    -0.10   0.90  -0.23
    11   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   1    -0.00  -0.00  -0.02    -0.00  -0.01  -0.00     0.00   0.00   0.00
    13   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   1    -0.00   0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3467.7261              3487.9448              3571.1181
 Red. masses --      1.0631                 1.0539                 1.0898
 Frc consts  --      7.5319                 7.5544                 8.1884
 IR Inten    --    222.8811                 8.9176                 9.0376
 RamAct Fr= 1--     94.5648                51.5988                41.3332
  Dep-P Fr= 1--      0.0548                 0.1237                 0.5193
  Dep-U Fr= 1--      0.1039                 0.2201                 0.6836
 Alpha2 Fr= 1--      1.8467                 0.8522                 0.1860
 Beta2  Fr= 1--      1.6378                 1.8928                 4.7092
 AlphaG Fr= 1--      0.3447                 0.1208                 0.0205
 Gamma2 Fr= 1--      2.0859                -4.0124                 1.8828
 Delta2 Fr= 1--      2.3937                -2.5730                 0.4461
 Raman1 Fr= 1--     378.259                206.395                165.333
 ROA1   Fr= 1--     276.840               -467.531                195.025
 CID1   Fr= 1--       0.732                 -2.265                  1.180
 Raman2 Fr= 1--      19.654                 22.713                 56.510
 ROA2   Fr= 1--      30.911                -75.715                 41.619
 CID2   Fr= 1--       1.573                 -3.334                  0.736
 Raman3 Fr= 1--      39.308                 45.426                113.021
 ROA3   Fr= 1--     276.840               -467.531                195.025
 CID3   Fr= 1--       7.043                -10.292                  1.726
 RC180  Fr= 1--      -0.792                 -0.560                  0.367
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     4   7     0.01  -0.01   0.01    -0.03   0.02  -0.04    -0.04   0.03   0.06
     5   6    -0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.05  -0.00     0.01  -0.02  -0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
     9   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    10   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.37   0.88   0.04    -0.12   0.27   0.01    -0.02   0.04   0.00
    12   1    -0.04   0.03  -0.24     0.13  -0.09   0.83    -0.09   0.05  -0.45
    13   1    -0.12   0.09   0.09     0.29  -0.22  -0.24     0.62  -0.45  -0.44
    14   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   398.534231548.408031876.37428
           X            0.99987   0.01548  -0.00540
           Y           -0.01550   0.99987  -0.00448
           Z            0.00533   0.00456   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21733     0.05594     0.04616
 Rotational constants (GHZ):           4.52845     1.16555     0.96182
 Zero-point vibrational energy     283577.5 (Joules/Mol)
                                   67.77664 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     94.66   133.24   251.02   304.11   380.37
          (Kelvin)            425.60   503.20   608.72   747.59   856.75
                              985.87  1100.39  1138.06  1217.82  1229.43
                             1285.09  1387.19  1522.04  1620.58  1653.66
                             1742.64  1803.38  1830.80  1919.74  2011.15
                             2023.30  2115.45  2399.63  2642.42  3837.80
                             4370.50  4407.85  4517.29  4989.28  5018.37
                             5138.04
 
 Zero-point correction=                           0.108009 (Hartree/Particle)
 Thermal correction to Energy=                    0.116116
 Thermal correction to Enthalpy=                  0.117060
 Thermal correction to Gibbs Free Energy=         0.074750
 Sum of electronic and zero-point Energies=           -722.018201
 Sum of electronic and thermal Energies=              -722.010093
 Sum of electronic and thermal Enthalpies=            -722.009149
 Sum of electronic and thermal Free Energies=         -722.051459
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.864             28.390             89.049
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.539
 Vibrational             71.087             22.429             20.223
 Vibration     1          0.597              1.971              4.275
 Vibration     2          0.602              1.954              3.604
 Vibration     3          0.627              1.874              2.387
 Vibration     4          0.643              1.824              2.032
 Vibration     5          0.671              1.738              1.633
 Vibration     6          0.690              1.682              1.441
 Vibration     7          0.727              1.576              1.167
 Vibration     8          0.785              1.420              0.882
 Vibration     9          0.875              1.207              0.611
 Vibration    10          0.953              1.041              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.414187D-34        -34.382803        -79.169330
 Total V=0       0.198528D+16         15.297821         35.224534
 Vib (Bot)       0.205484D-47        -47.687222       -109.803887
 Vib (Bot)    1  0.313655D+01          0.496452          1.143124
 Vib (Bot)    2  0.221921D+01          0.346199          0.797152
 Vib (Bot)    3  0.115337D+01          0.061969          0.142689
 Vib (Bot)    4  0.939161D+00         -0.027260         -0.062768
 Vib (Bot)    5  0.733102D+00         -0.134836         -0.310471
 Vib (Bot)    6  0.644414D+00         -0.190835         -0.439413
 Vib (Bot)    7  0.527619D+00         -0.277679         -0.639381
 Vib (Bot)    8  0.414044D+00         -0.382954         -0.881783
 Vib (Bot)    9  0.310761D+00         -0.507574         -1.168732
 Vib (Bot)   10  0.251924D+00         -0.598730         -1.378626
 Vib (V=0)       0.984922D+02          1.993402          4.589977
 Vib (V=0)    1  0.367615D+01          0.565394          1.301867
 Vib (V=0)    2  0.277484D+01          0.443238          1.020593
 Vib (V=0)    3  0.175709D+01          0.244793          0.563656
 Vib (V=0)    4  0.156397D+01          0.194227          0.447225
 Vib (V=0)    5  0.138738D+01          0.142195          0.327415
 Vib (V=0)    6  0.131564D+01          0.119137          0.274324
 Vib (V=0)    7  0.122690D+01          0.088809          0.204490
 Vib (V=0)    8  0.114918D+01          0.060387          0.139047
 Vib (V=0)    9  0.108870D+01          0.036910          0.084988
 Vib (V=0)   10  0.105988D+01          0.025257          0.058156
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.385195D+06          5.585681         12.861505
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33             2                            1     1      1 11 1 111 11  1                                     
     5  44           1 00             6                            8     6      4 43 3 222 11  0  9 888 77  6  5  5  4  3 22 21      
     7  86           4 63             6                            3     6      7 09 3 751 42  5  6 954 96  8  9  2  2  5 96 17  96  
     1  88           0 48             7                            7     8      0 68 4 231 96  8  4 346 15  5  5  0  3  0 64 14  36  
 
     X  XX           X XX             X                            X     X      X XX X XXX XX  X  X XXX XX  X  X  X  X  X XX XX  XX  
         X                                                         X              X            X  X X X                              
         X                                                         X              X            X    X X                              
         X                                                         X              X                 X X                              
         X                                                         X              X                   X                              
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000040284   -0.000018654   -0.000014589
      2       16          -0.000017962    0.000003084    0.000011358
      3        6           0.000032968    0.000019388   -0.000028402
      4        7           0.000005429   -0.000018961    0.000005621
      5        6          -0.000033123    0.000042202    0.000004663
      6        8           0.000008044   -0.000018855    0.000003999
      7        8          -0.000028011    0.000016553   -0.000006871
      8        1          -0.000004989   -0.000006240    0.000012765
      9        1          -0.000004685   -0.000000623    0.000001314
     10        1          -0.000007804    0.000007565    0.000008592
     11        1           0.000021025   -0.000029248    0.000005746
     12        1          -0.000007004    0.000001649   -0.000000521
     13        1          -0.000003716    0.000000048    0.000002203
     14        1          -0.000000457    0.000002091   -0.000005878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042202 RMS     0.000016662
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.912244D+02  0.466977D+00 -0.205555D+01
      2   0.466977D+00  0.770208D+02  0.522319D+00
      3  -0.205555D+01  0.522319D+00  0.610545D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.803050D+00  0.402750D+01 -0.254527D+01
      2   0.465910D+01 -0.178695D+01 -0.349532D+02
      3   0.374784D+01  0.118147D+02  0.312078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862289D+02 -0.407318D+01  0.238272D+01
      2   0.528268D+02  0.494495D+01 -0.678080D+01
      3   0.334021D+02 -0.871775D+00  0.439807D+01
      4  -0.859480D+00 -0.109878D+02 -0.886242D+00
      5   0.618163D+01 -0.289012D+01 -0.636607D+02
      6   0.141995D+01  0.117248D+01  0.359992D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827275D+01 -0.279062D+01 -0.170648D+01 -0.515628D+01 -0.182655D+01
      2  -0.279062D+01  0.339872D+00  0.471146D+00 -0.182655D+01  0.311770D+01
      3  -0.170648D+01  0.471146D+00  0.875232D-01 -0.452957D-01 -0.809140D+00
                 6             7             8             9            10 
      1  -0.452957D-01 -0.332085D+01 -0.248120D+00 -0.785330D+00 -0.167049D+02
      2  -0.809140D+00 -0.248120D+00 -0.173388D+01  0.619395D-01  0.212490D+01
      3  -0.482257D+00 -0.785330D+00  0.619395D-01  0.586733D+01  0.439563D+00
                11            12            13            14            15 
      1   0.212490D+01  0.439563D+00  0.459967D+01 -0.322804D+01 -0.530141D-01
      2  -0.286528D+01 -0.483368D+00 -0.322804D+01  0.830225D+00 -0.329200D+00
      3  -0.483368D+00 -0.113870D+01 -0.530141D-01 -0.329200D+00  0.285371D+01
                16            17            18            19            20 
      1  -0.609922D+00 -0.125700D+00 -0.225953D+01 -0.305022D+01  0.256822D+01
      2  -0.125700D+00 -0.112502D+01  0.260057D+01  0.256822D+01  0.114175D+01
      3  -0.225953D+01  0.260057D+01 -0.683876D+01  0.134613D+00  0.557341D+00
                21            22            23            24            25 
      1   0.134613D+00  0.539252D+01  0.247956D-01 -0.494348D-01  0.201248D+01
      2   0.557341D+00  0.247956D-01 -0.221276D+01  0.685934D+00  0.126261D+01
      3   0.758347D+00 -0.494348D-01  0.685934D+00  0.755558D+00  0.817611D+00
                26            27            28            29            30 
      1   0.126261D+01  0.817611D+00  0.273388D+01 -0.155735D+01 -0.120161D+01
      2   0.125736D+01  0.319525D+00 -0.155735D+01  0.205496D+01 -0.106686D+00
      3   0.319525D+00 -0.580068D+01 -0.120161D+01 -0.106686D+00  0.130663D+01
                31            32            33            34            35 
      1  -0.164956D+01  0.226990D+01  0.360036D+00 -0.158322D+01  0.124911D+00
      2   0.226990D+01  0.439738D+01 -0.522102D+00  0.124911D+00 -0.368243D+00
      3   0.360036D+00 -0.522102D+00 -0.835447D+00  0.141417D+01 -0.937338D+00
                36            37            38            39            40 
      1   0.141417D+01  0.431823D+01 -0.211333D+01  0.257559D+00 -0.203936D+01
      2  -0.937338D+00 -0.211333D+01 -0.973789D+00 -0.224621D-01 -0.267076D+01
      3   0.433648D+01  0.257559D+00 -0.224621D-01  0.432965D+00 -0.135884D+00
                41            42            43            44            45 
      1  -0.267076D+01 -0.135884D+00  0.543410D-01 -0.242535D+00  0.207830D+00
      2   0.629740D+01  0.947548D-01 -0.242535D+00 -0.536052D+00  0.344411D+00
      3   0.947548D-01  0.491797D+00  0.207830D+00  0.344411D+00  0.342026D+00
                46            47            48            49            50 
      1   0.174874D+01 -0.322089D+01 -0.116922D+00 -0.430204D+01  0.313127D+01
      2  -0.322089D+01  0.239817D+01 -0.100687D+00  0.313127D+01 -0.130776D+02
      3  -0.116922D+00 -0.100687D+00  0.162050D+00  0.587563D-01 -0.112521D+00
                51            52            53            54            55 
      1   0.587563D-01 -0.213682D-01  0.663707D-01  0.111759D+01  0.879631D+01
      2  -0.112521D+00  0.663707D-01 -0.173273D+00 -0.313987D+01  0.183607D+01
      3  -0.241338D+01  0.111759D+01 -0.313987D+01 -0.280571D+00 -0.227344D+00
                56            57            58            59            60 
      1   0.183607D+01 -0.227344D+00 -0.148238D+01  0.384210D+01 -0.144165D+00
      2   0.215099D+01 -0.210696D+00  0.384210D+01 -0.131577D+01 -0.139164D+00
      3  -0.210696D+00  0.964744D+00 -0.144165D+00 -0.139164D+00  0.481870D+00
                61            62            63            64            65 
      1  -0.125483D+01  0.153248D-01  0.195071D+01 -0.339514D+00 -0.522244D+00
      2   0.153248D-01 -0.428037D-01  0.109384D+01 -0.522244D+00 -0.306991D+00
      3   0.195071D+01  0.109384D+01 -0.445397D+00  0.100092D+01 -0.462441D-01
                66            67            68            69            70 
      1   0.100092D+01 -0.125897D+01 -0.142078D+00  0.943843D-01  0.176716D+01
      2  -0.462441D-01 -0.142078D+00  0.503111D+00  0.921490D+00 -0.188056D+00
      3  -0.875690D+00  0.943843D-01  0.921490D+00 -0.307532D+00 -0.302105D+00
                71            72            73            74            75 
      1  -0.188056D+00 -0.302105D+00 -0.419570D+00  0.295146D+00 -0.680920D+00
      2   0.133604D+01 -0.159915D-01  0.295146D+00  0.519561D-01 -0.389239D-01
      3  -0.159915D-01  0.719314D+01 -0.680920D+00 -0.389239D-01  0.502828D+00
                76            77            78            79            80 
      1   0.118006D+01  0.264073D+00 -0.152312D+00 -0.192546D+01 -0.117229D+00
      2   0.264073D+00 -0.437465D+00 -0.913305D+00 -0.117229D+00 -0.110265D+01
      3  -0.152312D+00 -0.913305D+00  0.497739D+00  0.966062D+00 -0.806079D+00
                81            82            83            84            85 
      1   0.966062D+00  0.402070D+00 -0.694488D+00  0.410520D+00 -0.253907D+01
      2  -0.806079D+00 -0.694488D+00  0.284405D-01 -0.485357D-01  0.109405D+01
      3  -0.792010D+01  0.410520D+00 -0.485357D-01  0.379264D-01  0.784910D-01
                86            87            88            89            90 
      1   0.109405D+01  0.784910D-01  0.160365D+01 -0.321989D+00  0.211267D+00
      2  -0.720735D+01  0.185430D+00 -0.321989D+00  0.113535D+01 -0.906783D+00
      3   0.185430D+00 -0.883342D+00  0.211267D+00 -0.906783D+00 -0.705441D-01
                91            92            93            94            95 
      1  -0.203274D+01  0.205129D+01  0.766413D-01  0.501940D+01 -0.613406D-01
      2   0.205129D+01 -0.444327D+00  0.153434D+00 -0.613406D-01  0.487210D+01
      3   0.766413D-01  0.153434D+00  0.399838D+00  0.243991D-01 -0.350595D-01
                96            97            98            99           100 
      1   0.243991D-01  0.324101D+00 -0.382932D-01  0.645473D+00  0.178536D+00
      2  -0.350595D-01 -0.382932D-01  0.179243D+00  0.588043D+00  0.537795D+00
      3   0.850164D+00  0.645473D+00  0.588043D+00  0.503298D-01 -0.348575D+00
               101           102           103           104           105 
      1   0.537795D+00 -0.348575D+00  0.548518D+00 -0.148469D+00  0.356812D+00
      2  -0.300343D+00  0.629395D+00 -0.148469D+00  0.132712D+01 -0.777382D+00
      3   0.629395D+00 -0.498772D+00  0.356812D+00 -0.777382D+00  0.957670D+00
               106           107           108           109           110 
      1  -0.137432D+01  0.177830D+00 -0.871254D+00 -0.297910D+01  0.194402D+01
      2   0.177830D+00 -0.234538D+01  0.207440D+01  0.194402D+01 -0.301297D+01
      3  -0.871254D+00  0.207440D+01 -0.612018D+01  0.916404D+00 -0.702839D+00
               111           112           113           114           115 
      1   0.916404D+00  0.261081D+01 -0.200994D+01 -0.617376D+00  0.217784D+01
      2  -0.702839D+00 -0.200994D+01  0.349658D+01  0.705757D+00 -0.897820D+00
      3  -0.107275D+01 -0.617376D+00  0.705757D+00  0.988061D+00 -0.875168D+00
               116           117           118           119           120 
      1  -0.897820D+00 -0.875168D+00 -0.924476D+00 -0.458519D+00  0.104562D+01
      2   0.169136D+01  0.122609D+01 -0.458519D+00 -0.262443D+00 -0.508746D-01
      3   0.122609D+01  0.109219D+01  0.104562D+01 -0.508746D-01 -0.106694D+01
               121           122           123           124           125 
      1  -0.923332D+00 -0.539008D+00  0.224603D+00  0.215037D+01  0.532696D+00
      2  -0.539008D+00 -0.590720D+00  0.104451D+01  0.532696D+00  0.182793D+01
      3   0.224603D+00  0.104451D+01 -0.295461D+01 -0.223733D+01 -0.250276D+01
               126 
      1  -0.223733D+01
      2  -0.250276D+01
      3   0.859473D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.191255D+01 -0.298426D+00  0.753426D+00  0.212262D+00 -0.562555D+01
      2   0.578458D+01 -0.151657D+01 -0.140963D+00  0.533713D+00  0.734390D+00
      3  -0.425076D+01  0.570434D+01  0.243947D+01  0.127449D+02  0.488181D+01
                 6             7             8             9            10 
      1  -0.258319D+01 -0.203895D+01  0.251222D+01  0.502203D+01  0.758151D+00
      2   0.568414D+00 -0.966135D+01  0.993152D+00 -0.149060D+01 -0.582306D+01
      3  -0.150357D+01  0.258451D+01 -0.282182D+01  0.211642D+00  0.137191D+02
                11            12            13            14            15 
      1   0.756364D+00 -0.166775D+01  0.284286D+01 -0.160934D-01 -0.879404D+01
      2   0.836989D+00  0.841472D+01 -0.154574D+01  0.371956D+00 -0.746330D+01
      3  -0.133775D+02 -0.178458D+01  0.787653D+01  0.361737D+01 -0.227020D+01
                16            17            18            19            20 
      1  -0.168838D+01  0.644221D+01 -0.296825D+00  0.155355D+01  0.561343D+00
      2  -0.937819D+01 -0.820889D+01  0.213364D+02  0.412560D+01  0.143214D+01
      3   0.516992D+00 -0.460389D+01  0.894308D+01 -0.604146D+01 -0.695771D+01
                21            22            23            24            25 
      1   0.566962D+00  0.580600D+00  0.293306D-01 -0.493341D+00  0.166988D+01
      2   0.358036D+01 -0.788049D+00 -0.244966D+01 -0.319397D+01 -0.295496D+01
      3  -0.276534D+00 -0.180680D+01  0.401179D+01  0.317220D+00 -0.669086D+00
                26            27            28            29            30 
      1   0.406087D+01 -0.219173D+00  0.337926D+01 -0.308046D+00 -0.422356D+01
      2  -0.636374D+00 -0.417869D+01 -0.153950D+01 -0.185719D+01  0.491249D+01
      3   0.173691D+01  0.197593D+00  0.919743D+01 -0.104578D+02 -0.196508D+01
                31            32            33            34            35 
      1  -0.223566D+01  0.291039D+01 -0.261803D+01 -0.399217D+01  0.644041D+01
      2  -0.353232D+00  0.120446D+01  0.115475D+01 -0.188781D+01  0.739883D+00
      3   0.270966D+00 -0.115084D+01  0.848335D+00 -0.500547D+01 -0.108707D+00
                36            37            38            39            40 
      1  -0.928409D+01 -0.138538D+01  0.795617D+00 -0.736672D-01  0.163402D+01
      2   0.328530D+01 -0.394966D+01 -0.223264D+00 -0.618432D+01  0.184868D+01
      3   0.342933D+01  0.800617D+01  0.176189D+01  0.161460D+00  0.128869D+01
                41            42            43            44            45 
      1  -0.419418D+00  0.923627D+01 -0.522238D+00  0.969932D+01  0.450964D+00
      2   0.173493D+01  0.233126D+01 -0.190429D+02  0.203877D+01  0.351251D+01
      3  -0.124099D+02 -0.126303D+01 -0.346646D+01 -0.202571D+01 -0.112582D+01
                46            47            48            49            50 
      1  -0.241405D+00 -0.899372D-01  0.262590D+01 -0.528676D-01 -0.935897D+00
      2  -0.339693D-01 -0.894936D-01  0.517242D+01  0.487956D+00 -0.996104D+00
      3   0.142753D+01 -0.667885D+01  0.631174D-01  0.971861D+01  0.231576D+02
                51            52            53            54            55 
      1  -0.110014D+02  0.633422D+00  0.694574D+00 -0.645628D+00  0.704086D+00
      2  -0.564069D+01  0.327395D+01 -0.581894D+01 -0.125049D+01 -0.929352D-01
      3   0.564940D+00  0.195738D+01  0.558627D+00  0.556487D+01  0.407030D+01
                56            57            58            59            60 
      1  -0.236223D+00 -0.271245D+01  0.199729D+00  0.100749D+00 -0.363899D+01
      2   0.323053D+00  0.919783D+01 -0.112348D+01 -0.139512D+00  0.156108D+01
      3  -0.173674D+02 -0.834043D-01 -0.140261D+02  0.917032D+01 -0.234225D+00
                61            62            63            64            65 
      1  -0.197916D+00  0.202387D+01  0.311212D+00 -0.526625D+00 -0.810742D+00
      2   0.647166D+01  0.110464D+01 -0.192675D+01  0.168873D+01  0.168642D+00
      3   0.597035D+00  0.196259D+01 -0.207907D+01 -0.563213D-01 -0.350748D+00
                66            67            68            69            70 
      1  -0.181220D+00 -0.434893D+00  0.497002D+00 -0.466541D+00 -0.145228D+00
      2   0.192152D+00  0.245587D+00  0.757286D+00  0.275450D+00 -0.300125D+01
      3   0.117971D+00  0.177973D+01 -0.605896D-01 -0.143693D+00  0.325481D+00
                71            72            73            74            75 
      1   0.266267D+01 -0.115709D+01 -0.679152D+00 -0.711810D+00  0.317661D+00
      2   0.331649D-01  0.302845D+01  0.102416D+01  0.257241D+00  0.115397D+01
      3  -0.455654D+00 -0.701405D+00  0.231417D+00 -0.171333D+01  0.349000D+00
                76            77            78            79            80 
      1  -0.543259D+00 -0.193364D+00 -0.143540D+00  0.571599D+00  0.232227D+01
      2   0.735018D+00  0.114009D+01 -0.428045D+00 -0.497154D+01  0.538925D+00
      3   0.340400D+00 -0.398912D+00 -0.643397D+00  0.152469D+01 -0.410245D+00
                81            82            83            84            85 
      1  -0.574284D+01  0.880656D+00 -0.604190D+00  0.625650D+00 -0.149763D+01
      2   0.747029D+01 -0.140932D+00 -0.119410D+00  0.143043D+01 -0.111984D+01
      3  -0.112792D+01 -0.326477D+01 -0.636125D+00 -0.738287D+00  0.557088D+01
                86            87            88            89            90 
      1   0.453093D+01 -0.292896D+01  0.757836D+00 -0.106444D+01  0.196868D+00
      2   0.872658D+00  0.479246D+00 -0.650194D+00  0.302346D+00  0.133874D+00
      3  -0.715887D+01  0.197493D+00 -0.233151D+01  0.160152D+01 -0.738157D+00
                91            92            93            94            95 
      1  -0.430467D+00 -0.703270D-01 -0.909723D+00 -0.155913D+00 -0.209287D+00
      2  -0.932108D-01  0.451855D+00 -0.109464D+01  0.193332D+00 -0.243672D+00
      3  -0.100653D+02  0.912294D+01 -0.249617D+00  0.128232D+02 -0.180518D+02
                96            97            98            99           100 
      1  -0.110469D+01 -0.957987D+00  0.104447D+01 -0.318503D+00  0.441426D+00
      2   0.242071D+01 -0.158034D+01  0.194872D+01  0.105424D+00 -0.101268D+01
      3   0.625922D+00  0.297233D+00 -0.940847D+00 -0.340033D+00 -0.513355D+00
               101           102           103           104           105 
      1  -0.621430D+00  0.162710D+01 -0.508637D+00  0.164914D+01 -0.253216D+01
      2  -0.145121D+00 -0.255574D+00  0.626582D-02 -0.614206D+00 -0.668673D-02
      3   0.877394D+00 -0.387485D+00  0.191832D+01 -0.435534D+00  0.114180D+01
               106           107           108           109           110 
      1   0.261206D+01 -0.221863D+01  0.130625D+02 -0.259613D+01  0.138348D+01
      2  -0.304393D+01  0.423776D+00 -0.274223D+01  0.209507D+01  0.286280D+00
      3  -0.310595D+01  0.129559D+01 -0.324480D+01 -0.111867D+02  0.303673D+01
               111           112           113           114           115 
      1   0.334238D+01  0.154134D+01 -0.134999D+01 -0.217327D+01  0.265987D+01
      2   0.913043D-01 -0.992588D-01  0.537838D+00 -0.569104D+00 -0.213222D+01
      3   0.240281D+01  0.748906D+01 -0.388098D+01 -0.165276D+01  0.645941D+01
               116           117           118           119           120 
      1  -0.884694D+00 -0.174818D+01  0.545735D-01  0.254326D+00 -0.907058D-01
      2  -0.596315D+00 -0.469707D+00 -0.305522D+01  0.456356D+00  0.405394D+01
      3  -0.181104D+01 -0.183525D+01 -0.150858D+01 -0.147571D+01 -0.311094D+00
               121           122           123           124           125 
      1  -0.558917D+00 -0.122946D+01 -0.128224D+01  0.873579D+00  0.477678D+01
      2   0.979049D+00 -0.291045D+01  0.851090D+01  0.294920D+01  0.690165D+01
      3  -0.378532D+00 -0.105602D+01  0.298589D+01  0.315743D+00  0.602268D+01
               126 
      1   0.630996D+00
      2  -0.257845D+02
      3  -0.715407D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.455480D+02  0.778250D+01  0.490154D+01  0.189408D+02  0.138288D+02
      2   0.226218D+02 -0.420062D+01 -0.347741D+01 -0.927227D+01 -0.139610D+02
      3   0.229262D+02 -0.358188D+01 -0.142413D+01 -0.966856D+01  0.132199D+00
      4   0.352747D+01 -0.104554D+02 -0.256524D+01  0.106796D+02 -0.190779D+01
      5   0.428525D+01 -0.249342D+01 -0.562253D+01  0.899184D+00 -0.167884D-01
      6   0.513162D+01  0.239932D+01 -0.189838D+00 -0.168833D-01  0.352955D+01
                 6             7             8             9            10 
      1  -0.137779D+01  0.135782D+02 -0.133803D+01  0.121151D+02  0.100713D+03
      2   0.163595D+01 -0.762431D+01  0.182222D+01  0.245353D+01 -0.506737D+02
      3  -0.258160D+00 -0.595386D+01 -0.484193D+00 -0.145686D+02 -0.500389D+02
      4   0.707776D+00  0.141304D+01  0.422033D+01  0.449979D+00 -0.436379D+01
      5   0.140299D+01  0.342466D+01 -0.290132D+00 -0.463694D+01 -0.127730D+01
      6   0.300426D+01  0.520610D+00  0.918287D+00 -0.389638D+01 -0.112941D+00
                11            12            13            14            15 
      1  -0.114122D+02 -0.255391D+01 -0.224737D+02  0.355791D+01 -0.399546D+01
      2   0.758041D+01  0.435943D-01  0.165901D+02  0.148167D+02  0.832960D+00
      3   0.383176D+01  0.251031D+01  0.588360D+01 -0.183746D+02  0.316250D+01
      4   0.294220D+02  0.345905D+01  0.319925D+02  0.187334D+01  0.335667D+01
      5   0.344004D+01  0.162965D+02  0.645457D+00  0.373413D+01 -0.136336D+02
      6   0.315568D-01  0.128276D+01  0.943883D+00  0.278941D+01  0.103860D+02
                16            17            18            19            20 
      1  -0.171252D+01 -0.262027D+01  0.565665D+01 -0.888605D+00  0.264245D+01
      2  -0.305304D+01 -0.245244D+01 -0.837511D+01  0.470757D+01 -0.129220D+01
      3   0.476556D+01  0.507270D+01  0.271846D+01 -0.381897D+01 -0.135026D+01
      4   0.222796D+01  0.633825D+01 -0.131501D+02  0.648569D+01  0.764657D+01
      5   0.255391D+02 -0.126646D+02  0.377036D+02  0.204555D+01 -0.114427D-01
      6   0.555675D+00  0.141662D+02  0.938060D+01 -0.177088D+01 -0.144293D+01
                21            22            23            24            25 
      1  -0.224063D+00 -0.102538D+02  0.129449D+01 -0.213308D+01 -0.101114D+02
      2  -0.116763D+01  0.439233D+01 -0.622334D+01  0.810719D+00  0.401262D+01
      3   0.139170D+01  0.586152D+01  0.492885D+01  0.132236D+01  0.609878D+01
      4   0.496309D+00 -0.745532D+01 -0.106526D+02 -0.992853D+00  0.236496D+01
      5   0.183987D+01  0.652121D+00 -0.134959D+00 -0.403014D+01 -0.671566D+00
      6   0.443964D+00 -0.272834D+01  0.758868D+00 -0.255788D+01 -0.614258D-01
                26            27            28            29            30 
      1  -0.143323D+01  0.541769D+01  0.152855D+02 -0.757296D+01  0.117239D+01
      2   0.441641D+01  0.877081D+01 -0.135893D+02  0.104490D+02  0.148229D+01
      3  -0.298318D+01 -0.141885D+02 -0.169618D+01 -0.287605D+01 -0.265468D+01
      4  -0.426821D+00 -0.509730D+00  0.535107D+01 -0.450372D+01 -0.324271D+01
      5   0.171021D+00 -0.165158D+01  0.704518D+00 -0.124907D+01  0.454561D+01
      6   0.134362D+01 -0.159259D+01 -0.563479D+01  0.161454D+01  0.718995D+01
                31            32            33            34            35 
      1  -0.263880D+01 -0.155737D+02  0.650343D+00 -0.121939D+01 -0.122488D+01
      2   0.822666D+01  0.257784D+02 -0.332546D+01  0.246478D+01 -0.326562D+01
      3  -0.558786D+01 -0.102047D+02  0.267512D+01 -0.124538D+01  0.449049D+01
      4   0.229543D+01  0.137410D+02  0.102900D+01 -0.413736D+01  0.540787D+00
      5  -0.725766D+00  0.268484D+00  0.245298D+01  0.409831D+01  0.261743D+01
      6   0.292888D+01 -0.394201D+01  0.228004D+01  0.764496D+01 -0.125707D+01
                36            37            38            39            40 
      1   0.475149D+01 -0.100708D+02 -0.128618D+02 -0.859350D+00  0.371894D+00
      2  -0.137839D+01  0.325598D+01  0.120800D+02 -0.143154D+01  0.523308D+01
      3  -0.337309D+01  0.681484D+01  0.781792D+00  0.229089D+01 -0.560498D+01
      4   0.642162D+01 -0.850186D+01 -0.145080D+02 -0.801314D-01 -0.236664D+02
      5   0.188923D+01 -0.662231D+00  0.324783D+00 -0.801868D+01  0.190262D+01
      6   0.147664D+02  0.860235D+00 -0.136749D+00 -0.160519D+01 -0.942673D+00
                41            42            43            44            45 
      1   0.643953D+01  0.199820D+00  0.274131D+01  0.329426D+01 -0.473923D+01
      2  -0.185630D+02  0.186499D+00 -0.275868D+01 -0.237604D+01 -0.668185D+01
      3   0.121235D+02 -0.386319D+00  0.173673D-01 -0.918227D+00  0.114211D+02
      4   0.301140D+02  0.890348D+00 -0.509097D+00  0.302341D+01  0.277224D+01
      5  -0.163560D+00  0.247232D+01  0.297612D+01  0.214059D+01  0.357215D+01
      6   0.150879D+01 -0.132716D+02  0.410638D+00  0.346318D+01 -0.829631D+00
                46            47            48            49            50 
      1   0.122083D+02 -0.636790D+01 -0.187696D+00 -0.114162D+02 -0.229638D+02
      2  -0.189497D+01 -0.256299D+01  0.464749D+00 -0.237613D+01  0.440017D+02
      3  -0.103133D+02  0.893090D+01 -0.277053D+00  0.137924D+02 -0.210379D+02
      4  -0.193178D+02  0.244069D+02  0.840057D-01  0.273920D+02 -0.569261D+02
      5   0.464962D+00 -0.399206D+00  0.796909D+01 -0.165069D+01  0.830503D+00
      6  -0.406476D+00  0.348116D+00 -0.360962D+01  0.118598D+01 -0.145173D+01
                51            52            53            54            55 
      1   0.374968D+00 -0.530334D+00 -0.197402D+00 -0.389997D+01  0.567283D+02
      2  -0.156586D+00  0.980543D+00  0.738241D+00  0.334014D+01 -0.333852D+02
      3  -0.218382D+00 -0.450209D+00 -0.540839D+00  0.559827D+00 -0.233432D+02
      4  -0.144976D+00  0.363840D+00 -0.119925D+01 -0.133453D+02  0.216058D+02
      5  -0.108961D+02  0.969017D+01 -0.135304D+02 -0.113535D+01 -0.117832D-01
      6   0.171943D+02 -0.416441D+01  0.141587D+02  0.568056D+00 -0.401254D+00
                56            57            58            59            60 
      1   0.988032D+01  0.141690D+00 -0.532435D+01  0.138956D+02  0.449651D+00
      2  -0.344352D+01  0.356817D+00  0.635864D+01 -0.615694D+01 -0.147772D+00
      3  -0.643680D+01 -0.498507D+00 -0.103429D+01 -0.773868D+01 -0.301879D+00
      4   0.211951D+02 -0.429056D+00  0.210417D+02  0.236840D+01 -0.104383D+01
      5   0.183901D+00  0.170385D+02  0.211161D+00 -0.855612D+00  0.420002D+01
      6  -0.302944D+00  0.455868D+01 -0.792527D+00 -0.822161D+00  0.713275D+01
                61            62            63            64            65 
      1  -0.134686D+01 -0.111430D+01  0.700119D+01  0.480458D+00 -0.541776D+00
      2   0.133302D+01  0.376406D-01 -0.856199D+01 -0.351399D+01  0.267390D+00
      3   0.138398D-01  0.107666D+01  0.156081D+01  0.303353D+01  0.274387D+00
      4  -0.587652D+00 -0.169338D+01  0.540993D+01 -0.294231D+00  0.272428D+00
      5   0.162182D+02  0.612621D+01 -0.308340D+01 -0.685306D+00  0.339328D-01
      6   0.196029D+01  0.486855D+01 -0.523162D+00  0.642309D+00  0.300408D+00
                66            67            68            69            70 
      1   0.774177D+00 -0.138313D+00 -0.429660D+01  0.246186D+00  0.223567D+01
      2   0.977614D+00 -0.742317D+00  0.110387D+01  0.874997D+00  0.997200D+00
      3  -0.175179D+01  0.880630D+00  0.319274D+01 -0.112118D+01 -0.323287D+01
      4   0.228469D+00  0.221760D+01  0.871326D+00  0.375043D+00 -0.104768D+01
      5   0.452400D+01 -0.399243D+00  0.164366D+00  0.496370D+00  0.416139D+01
      6  -0.403734D+00  0.137499D+00 -0.376263D+00  0.583165D+01 -0.261891D+00
                71            72            73            74            75 
      1  -0.102808D+01 -0.169785D+02  0.340050D+01 -0.598427D+00  0.210808D+01
      2   0.825451D+00 -0.124699D+02 -0.451760D+01  0.206937D+00  0.549625D+00
      3   0.202624D+00  0.294484D+02  0.111710D+01  0.391489D+00 -0.265771D+01
      4   0.903584D+00  0.520033D+00 -0.533055D+00  0.217527D+01  0.142720D+01
      5  -0.578535D-01  0.174799D+01 -0.831330D+00  0.813768D+00  0.609592D+01
      6   0.381808D+01  0.263337D+01  0.392542D+00 -0.619062D+00 -0.349118D+00
                76            77            78            79            80 
      1  -0.274845D+01 -0.474847D+01  0.284684D+00  0.605985D+01 -0.248926D+01
      2   0.136319D+01  0.219698D+01  0.912839D+00 -0.116510D+01  0.620429D+00
      3   0.138526D+01  0.255150D+01 -0.119752D+01 -0.489475D+01  0.186883D+01
      4   0.482753D+00  0.282752D+00  0.118489D+01  0.190373D+01  0.846461D+00
      5   0.608068D+00  0.118419D+01 -0.637156D+00  0.229811D+01  0.110457D+01
      6  -0.508674D+00  0.837187D+00  0.524195D+01 -0.104015D+01  0.535642D+01
                81            82            83            84            85 
      1  -0.226925D+02  0.194410D+01  0.165186D+01 -0.605980D+00  0.920962D+01
      2  -0.856188D+01  0.161196D+01 -0.190919D+01  0.975926D+00 -0.801872D+01
      3   0.312543D+02 -0.355606D+01  0.257327D+00 -0.369947D+00 -0.119089D+01
      4  -0.931663D-01 -0.848122D+00  0.595895D+01  0.107215D+00  0.236335D+01
      5   0.104582D+02 -0.167008D+00  0.475107D+00  0.207760D+01 -0.230911D+00
      6   0.911268D+01 -0.720458D+00 -0.222539D+00 -0.446425D+00 -0.254669D-01
                86            87            88            89            90 
      1  -0.201834D+02 -0.386285D+00 -0.390315D+01  0.313021D+01 -0.451890D+01
      2   0.283281D+02 -0.114080D+01  0.270366D+01 -0.379987D+01  0.221245D+01
      3  -0.814469D+01  0.152709D+01  0.119949D+01  0.669659D+00  0.230645D+01
      4   0.730982D+01 -0.291851D+00  0.674763D+00 -0.176429D+01  0.605636D+00
      5   0.313096D+00  0.817748D+00  0.100830D+01  0.816914D+00  0.115605D+00
      6   0.913955D+00  0.406513D+01 -0.135715D+01  0.497302D+01 -0.203260D+00
                91            92            93            94            95 
      1  -0.143607D+02  0.488528D+01 -0.328561D+00  0.177266D+02 -0.690812D+01
      2   0.116025D+02 -0.119286D+01  0.457774D+00 -0.948897D+01  0.105662D+02
      3   0.275821D+01 -0.369242D+01 -0.129213D+00 -0.823759D+01 -0.365812D+01
      4   0.344421D+01  0.223199D-03  0.402178D+00  0.715686D+01  0.204159D+02
      5   0.259677D+00 -0.154011D+00 -0.135166D+01 -0.341193D+00  0.599230D+00
      6   0.107979D+00  0.178725D+00  0.176149D+01  0.466364D+00  0.261693D+00
                96            97            98            99           100 
      1  -0.809644D-01  0.781562D+00 -0.341517D+00 -0.618094D+00 -0.137433D+01
      2   0.623546D-01 -0.450118D+00  0.393416D+00  0.593590D-02  0.106763D+01
      3   0.186098D-01 -0.331445D+00 -0.518989D-01  0.612158D+00  0.306706D+00
      4   0.454364D-01  0.214792D+00  0.669539D+00  0.296119D+01 -0.641925D-01
      5   0.444626D+01  0.322422D+01  0.281798D+01  0.328343D+00  0.679571D+00
      6   0.164796D+01  0.156850D+01  0.266954D+01  0.403352D+00 -0.107422D+01
               101           102           103           104           105 
      1   0.187600D+01 -0.209575D+01  0.171035D+00 -0.451564D+01  0.282096D+01
      2  -0.194779D+01  0.134620D+01 -0.340286D+00  0.471632D+01 -0.293205D+01
      3   0.717883D-01  0.749555D+00  0.169251D+00 -0.200676D+00  0.111089D+00
      4   0.264977D+01 -0.174757D+01  0.306772D+01 -0.143503D+01  0.124526D+01
      5  -0.961665D+00  0.203696D+01 -0.216520D+00  0.446053D+00 -0.781058D+00
      6   0.287732D+01 -0.313131D+01  0.192620D+01 -0.361443D+01  0.695639D+01
               106           107           108           109           110 
      1  -0.810784D+00  0.770651D+01 -0.127178D+02 -0.245933D+01  0.808462D+01
      2  -0.177891D+00 -0.542702D+01 -0.109820D+01  0.688461D+01 -0.130359D+02
      3   0.988675D+00 -0.227949D+01  0.138160D+02 -0.442528D+01  0.495131D+01
      4  -0.331247D+01  0.151312D+01 -0.240544D+01 -0.864070D+01  0.914178D+01
      5   0.216007D+01 -0.359702D+00 -0.173861D+00 -0.155468D+01  0.166326D+01
      6  -0.370368D+01  0.101050D+02 -0.229149D+02  0.523126D+01 -0.468695D+01
               111           112           113           114           115 
      1   0.121100D+01  0.534354D+01 -0.877241D+01 -0.197052D+01  0.272946D+01
      2  -0.324466D+01 -0.896873D+01  0.148779D+02  0.370529D+01 -0.353619D+01
      3   0.203366D+01  0.362520D+01 -0.610552D+01 -0.173477D+01  0.806731D+00
      4   0.340634D+01  0.930568D+01 -0.850191D+01 -0.269315D+01  0.501511D+01
      5   0.149790D+01  0.179427D+00 -0.132564D+01 -0.103256D+01  0.178865D+01
      6  -0.568206D+01 -0.382825D+01  0.479823D+01  0.464233D+01 -0.500111D+01
               116           117           118           119           120 
      1  -0.449657D+01 -0.453862D+01  0.557454D+01  0.317467D+01 -0.619429D+01
      2   0.556581D+01  0.315366D+01 -0.499358D+01 -0.131001D+01  0.403702D+01
      3  -0.106924D+01  0.138496D+01 -0.580957D+00 -0.186466D+01  0.215727D+01
      4  -0.343716D+01 -0.411033D+01  0.261642D+01  0.361891D+01 -0.102374D+01
      5  -0.201291D+01 -0.179106D+01 -0.530543D+01 -0.114366D+01  0.121254D+02
      6   0.698211D+01  0.488986D+01 -0.224493D+01 -0.338812D+00  0.180454D+00
               121           122           123           124           125 
      1   0.291892D+01 -0.240141D+01  0.456928D+01 -0.712123D+01  0.180432D+01
      2  -0.233394D+01  0.121244D+01 -0.622522D+00  0.764389D+01  0.255316D+01
      3  -0.584980D+00  0.118897D+01 -0.394676D+01 -0.522661D+00 -0.435748D+01
      4   0.435084D+01  0.291370D+01 -0.572331D+01 -0.458394D+01 -0.953458D+01
      5  -0.153372D+01 -0.504350D+01  0.147220D+02  0.153086D+02  0.135879D+02
      6  -0.801528D+00 -0.466877D+01  0.850119D+01  0.339612D+01  0.545524D+01
               126 
      1  -0.494149D+01
      2  -0.135122D+02
      3   0.184537D+02
      4   0.144735D+02
      5  -0.453984D+02
      6  -0.112721D+02
 Leave Link  716 at Fri Aug 13 11:04:37 2021, MaxMem=  5368709120 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.912244D+02  0.466977D+00 -0.205555D+01
      2   0.466977D+00  0.770208D+02  0.522319D+00
      3  -0.205555D+01  0.522319D+00  0.610545D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.803050D+00  0.402750D+01 -0.254527D+01
      2   0.465910D+01 -0.178695D+01 -0.349532D+02
      3   0.374784D+01  0.118147D+02  0.312078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862289D+02 -0.407318D+01  0.238272D+01
      2   0.528268D+02  0.494495D+01 -0.678080D+01
      3   0.334021D+02 -0.871775D+00  0.439807D+01
      4  -0.859480D+00 -0.109878D+02 -0.886242D+00
      5   0.618163D+01 -0.289012D+01 -0.636607D+02
      6   0.141995D+01  0.117248D+01  0.359992D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.827275D+01 -0.279062D+01 -0.170648D+01 -0.515628D+01 -0.182655D+01
      2  -0.279062D+01  0.339872D+00  0.471146D+00 -0.182655D+01  0.311770D+01
      3  -0.170648D+01  0.471146D+00  0.875232D-01 -0.452957D-01 -0.809140D+00
                 6             7             8             9            10 
      1  -0.452957D-01 -0.332085D+01 -0.248120D+00 -0.785330D+00 -0.167049D+02
      2  -0.809140D+00 -0.248120D+00 -0.173388D+01  0.619395D-01  0.212490D+01
      3  -0.482257D+00 -0.785330D+00  0.619395D-01  0.586733D+01  0.439563D+00
                11            12            13            14            15 
      1   0.212490D+01  0.439563D+00  0.459967D+01 -0.322804D+01 -0.530141D-01
      2  -0.286528D+01 -0.483368D+00 -0.322804D+01  0.830225D+00 -0.329200D+00
      3  -0.483368D+00 -0.113870D+01 -0.530141D-01 -0.329200D+00  0.285371D+01
                16            17            18            19            20 
      1  -0.609922D+00 -0.125700D+00 -0.225953D+01 -0.305022D+01  0.256822D+01
      2  -0.125700D+00 -0.112502D+01  0.260057D+01  0.256822D+01  0.114175D+01
      3  -0.225953D+01  0.260057D+01 -0.683876D+01  0.134613D+00  0.557341D+00
                21            22            23            24            25 
      1   0.134613D+00  0.539252D+01  0.247956D-01 -0.494348D-01  0.201248D+01
      2   0.557341D+00  0.247956D-01 -0.221276D+01  0.685934D+00  0.126261D+01
      3   0.758347D+00 -0.494348D-01  0.685934D+00  0.755558D+00  0.817611D+00
                26            27            28            29            30 
      1   0.126261D+01  0.817611D+00  0.273388D+01 -0.155735D+01 -0.120161D+01
      2   0.125736D+01  0.319525D+00 -0.155735D+01  0.205496D+01 -0.106686D+00
      3   0.319525D+00 -0.580068D+01 -0.120161D+01 -0.106686D+00  0.130663D+01
                31            32            33            34            35 
      1  -0.164956D+01  0.226990D+01  0.360036D+00 -0.158322D+01  0.124911D+00
      2   0.226990D+01  0.439738D+01 -0.522102D+00  0.124911D+00 -0.368243D+00
      3   0.360036D+00 -0.522102D+00 -0.835447D+00  0.141417D+01 -0.937338D+00
                36            37            38            39            40 
      1   0.141417D+01  0.431823D+01 -0.211333D+01  0.257559D+00 -0.203936D+01
      2  -0.937338D+00 -0.211333D+01 -0.973789D+00 -0.224621D-01 -0.267076D+01
      3   0.433648D+01  0.257559D+00 -0.224621D-01  0.432965D+00 -0.135884D+00
                41            42            43            44            45 
      1  -0.267076D+01 -0.135884D+00  0.543410D-01 -0.242535D+00  0.207830D+00
      2   0.629740D+01  0.947548D-01 -0.242535D+00 -0.536052D+00  0.344411D+00
      3   0.947548D-01  0.491797D+00  0.207830D+00  0.344411D+00  0.342026D+00
                46            47            48            49            50 
      1   0.174874D+01 -0.322089D+01 -0.116922D+00 -0.430204D+01  0.313127D+01
      2  -0.322089D+01  0.239817D+01 -0.100687D+00  0.313127D+01 -0.130776D+02
      3  -0.116922D+00 -0.100687D+00  0.162050D+00  0.587563D-01 -0.112521D+00
                51            52            53            54            55 
      1   0.587563D-01 -0.213682D-01  0.663707D-01  0.111759D+01  0.879631D+01
      2  -0.112521D+00  0.663707D-01 -0.173273D+00 -0.313987D+01  0.183607D+01
      3  -0.241338D+01  0.111759D+01 -0.313987D+01 -0.280571D+00 -0.227344D+00
                56            57            58            59            60 
      1   0.183607D+01 -0.227344D+00 -0.148238D+01  0.384210D+01 -0.144165D+00
      2   0.215099D+01 -0.210696D+00  0.384210D+01 -0.131577D+01 -0.139164D+00
      3  -0.210696D+00  0.964744D+00 -0.144165D+00 -0.139164D+00  0.481870D+00
                61            62            63            64            65 
      1  -0.125483D+01  0.153248D-01  0.195071D+01 -0.339514D+00 -0.522244D+00
      2   0.153248D-01 -0.428037D-01  0.109384D+01 -0.522244D+00 -0.306991D+00
      3   0.195071D+01  0.109384D+01 -0.445397D+00  0.100092D+01 -0.462441D-01
                66            67            68            69            70 
      1   0.100092D+01 -0.125897D+01 -0.142078D+00  0.943843D-01  0.176716D+01
      2  -0.462441D-01 -0.142078D+00  0.503111D+00  0.921490D+00 -0.188056D+00
      3  -0.875690D+00  0.943843D-01  0.921490D+00 -0.307532D+00 -0.302105D+00
                71            72            73            74            75 
      1  -0.188056D+00 -0.302105D+00 -0.419570D+00  0.295146D+00 -0.680920D+00
      2   0.133604D+01 -0.159915D-01  0.295146D+00  0.519561D-01 -0.389239D-01
      3  -0.159915D-01  0.719314D+01 -0.680920D+00 -0.389239D-01  0.502828D+00
                76            77            78            79            80 
      1   0.118006D+01  0.264073D+00 -0.152312D+00 -0.192546D+01 -0.117229D+00
      2   0.264073D+00 -0.437465D+00 -0.913305D+00 -0.117229D+00 -0.110265D+01
      3  -0.152312D+00 -0.913305D+00  0.497739D+00  0.966062D+00 -0.806079D+00
                81            82            83            84            85 
      1   0.966062D+00  0.402070D+00 -0.694488D+00  0.410520D+00 -0.253907D+01
      2  -0.806079D+00 -0.694488D+00  0.284405D-01 -0.485357D-01  0.109405D+01
      3  -0.792010D+01  0.410520D+00 -0.485357D-01  0.379264D-01  0.784910D-01
                86            87            88            89            90 
      1   0.109405D+01  0.784910D-01  0.160365D+01 -0.321989D+00  0.211267D+00
      2  -0.720735D+01  0.185430D+00 -0.321989D+00  0.113535D+01 -0.906783D+00
      3   0.185430D+00 -0.883342D+00  0.211267D+00 -0.906783D+00 -0.705441D-01
                91            92            93            94            95 
      1  -0.203274D+01  0.205129D+01  0.766413D-01  0.501940D+01 -0.613406D-01
      2   0.205129D+01 -0.444327D+00  0.153434D+00 -0.613406D-01  0.487210D+01
      3   0.766413D-01  0.153434D+00  0.399838D+00  0.243991D-01 -0.350595D-01
                96            97            98            99           100 
      1   0.243991D-01  0.324101D+00 -0.382932D-01  0.645473D+00  0.178536D+00
      2  -0.350595D-01 -0.382932D-01  0.179243D+00  0.588043D+00  0.537795D+00
      3   0.850164D+00  0.645473D+00  0.588043D+00  0.503298D-01 -0.348575D+00
               101           102           103           104           105 
      1   0.537795D+00 -0.348575D+00  0.548518D+00 -0.148469D+00  0.356812D+00
      2  -0.300343D+00  0.629395D+00 -0.148469D+00  0.132712D+01 -0.777382D+00
      3   0.629395D+00 -0.498772D+00  0.356812D+00 -0.777382D+00  0.957670D+00
               106           107           108           109           110 
      1  -0.137432D+01  0.177830D+00 -0.871254D+00 -0.297910D+01  0.194402D+01
      2   0.177830D+00 -0.234538D+01  0.207440D+01  0.194402D+01 -0.301297D+01
      3  -0.871254D+00  0.207440D+01 -0.612018D+01  0.916404D+00 -0.702839D+00
               111           112           113           114           115 
      1   0.916404D+00  0.261081D+01 -0.200994D+01 -0.617376D+00  0.217784D+01
      2  -0.702839D+00 -0.200994D+01  0.349658D+01  0.705757D+00 -0.897820D+00
      3  -0.107275D+01 -0.617376D+00  0.705757D+00  0.988061D+00 -0.875168D+00
               116           117           118           119           120 
      1  -0.897820D+00 -0.875168D+00 -0.924476D+00 -0.458519D+00  0.104562D+01
      2   0.169136D+01  0.122609D+01 -0.458519D+00 -0.262443D+00 -0.508746D-01
      3   0.122609D+01  0.109219D+01  0.104562D+01 -0.508746D-01 -0.106694D+01
               121           122           123           124           125 
      1  -0.923332D+00 -0.539008D+00  0.224603D+00  0.215037D+01  0.532696D+00
      2  -0.539008D+00 -0.590720D+00  0.104451D+01  0.532696D+00  0.182793D+01
      3   0.224603D+00  0.104451D+01 -0.295461D+01 -0.223733D+01 -0.250276D+01
               126 
      1  -0.223733D+01
      2  -0.250276D+01
      3   0.859473D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.191255D+01 -0.298426D+00  0.753426D+00  0.212262D+00 -0.562555D+01
      2   0.578458D+01 -0.151657D+01 -0.140963D+00  0.533713D+00  0.734390D+00
      3  -0.425076D+01  0.570434D+01  0.243947D+01  0.127449D+02  0.488181D+01
                 6             7             8             9            10 
      1  -0.258319D+01 -0.203895D+01  0.251222D+01  0.502203D+01  0.758151D+00
      2   0.568414D+00 -0.966135D+01  0.993152D+00 -0.149060D+01 -0.582306D+01
      3  -0.150357D+01  0.258451D+01 -0.282182D+01  0.211642D+00  0.137191D+02
                11            12            13            14            15 
      1   0.756364D+00 -0.166775D+01  0.284286D+01 -0.160934D-01 -0.879404D+01
      2   0.836989D+00  0.841472D+01 -0.154574D+01  0.371956D+00 -0.746330D+01
      3  -0.133775D+02 -0.178458D+01  0.787653D+01  0.361737D+01 -0.227020D+01
                16            17            18            19            20 
      1  -0.168838D+01  0.644221D+01 -0.296825D+00  0.155355D+01  0.561343D+00
      2  -0.937819D+01 -0.820889D+01  0.213364D+02  0.412560D+01  0.143214D+01
      3   0.516992D+00 -0.460389D+01  0.894308D+01 -0.604146D+01 -0.695771D+01
                21            22            23            24            25 
      1   0.566962D+00  0.580600D+00  0.293306D-01 -0.493341D+00  0.166988D+01
      2   0.358036D+01 -0.788049D+00 -0.244966D+01 -0.319397D+01 -0.295496D+01
      3  -0.276534D+00 -0.180680D+01  0.401179D+01  0.317220D+00 -0.669086D+00
                26            27            28            29            30 
      1   0.406087D+01 -0.219173D+00  0.337926D+01 -0.308046D+00 -0.422356D+01
      2  -0.636374D+00 -0.417869D+01 -0.153950D+01 -0.185719D+01  0.491249D+01
      3   0.173691D+01  0.197593D+00  0.919743D+01 -0.104578D+02 -0.196508D+01
                31            32            33            34            35 
      1  -0.223566D+01  0.291039D+01 -0.261803D+01 -0.399217D+01  0.644041D+01
      2  -0.353232D+00  0.120446D+01  0.115475D+01 -0.188781D+01  0.739883D+00
      3   0.270966D+00 -0.115084D+01  0.848335D+00 -0.500547D+01 -0.108707D+00
                36            37            38            39            40 
      1  -0.928409D+01 -0.138538D+01  0.795617D+00 -0.736672D-01  0.163402D+01
      2   0.328530D+01 -0.394966D+01 -0.223264D+00 -0.618432D+01  0.184868D+01
      3   0.342933D+01  0.800617D+01  0.176189D+01  0.161460D+00  0.128869D+01
                41            42            43            44            45 
      1  -0.419418D+00  0.923627D+01 -0.522238D+00  0.969932D+01  0.450964D+00
      2   0.173493D+01  0.233126D+01 -0.190429D+02  0.203877D+01  0.351251D+01
      3  -0.124099D+02 -0.126303D+01 -0.346646D+01 -0.202571D+01 -0.112582D+01
                46            47            48            49            50 
      1  -0.241405D+00 -0.899372D-01  0.262590D+01 -0.528676D-01 -0.935897D+00
      2  -0.339693D-01 -0.894936D-01  0.517242D+01  0.487956D+00 -0.996104D+00
      3   0.142753D+01 -0.667885D+01  0.631174D-01  0.971861D+01  0.231576D+02
                51            52            53            54            55 
      1  -0.110014D+02  0.633422D+00  0.694574D+00 -0.645628D+00  0.704086D+00
      2  -0.564069D+01  0.327395D+01 -0.581894D+01 -0.125049D+01 -0.929352D-01
      3   0.564940D+00  0.195738D+01  0.558627D+00  0.556487D+01  0.407030D+01
                56            57            58            59            60 
      1  -0.236223D+00 -0.271245D+01  0.199729D+00  0.100749D+00 -0.363899D+01
      2   0.323053D+00  0.919783D+01 -0.112348D+01 -0.139512D+00  0.156108D+01
      3  -0.173674D+02 -0.834043D-01 -0.140261D+02  0.917032D+01 -0.234225D+00
                61            62            63            64            65 
      1  -0.197916D+00  0.202387D+01  0.311212D+00 -0.526625D+00 -0.810742D+00
      2   0.647166D+01  0.110464D+01 -0.192675D+01  0.168873D+01  0.168642D+00
      3   0.597035D+00  0.196259D+01 -0.207907D+01 -0.563213D-01 -0.350748D+00
                66            67            68            69            70 
      1  -0.181220D+00 -0.434893D+00  0.497002D+00 -0.466541D+00 -0.145228D+00
      2   0.192152D+00  0.245587D+00  0.757286D+00  0.275450D+00 -0.300125D+01
      3   0.117971D+00  0.177973D+01 -0.605896D-01 -0.143693D+00  0.325481D+00
                71            72            73            74            75 
      1   0.266267D+01 -0.115709D+01 -0.679152D+00 -0.711810D+00  0.317661D+00
      2   0.331649D-01  0.302845D+01  0.102416D+01  0.257241D+00  0.115397D+01
      3  -0.455654D+00 -0.701405D+00  0.231417D+00 -0.171333D+01  0.349000D+00
                76            77            78            79            80 
      1  -0.543259D+00 -0.193364D+00 -0.143540D+00  0.571599D+00  0.232227D+01
      2   0.735018D+00  0.114009D+01 -0.428045D+00 -0.497154D+01  0.538925D+00
      3   0.340400D+00 -0.398912D+00 -0.643397D+00  0.152469D+01 -0.410245D+00
                81            82            83            84            85 
      1  -0.574284D+01  0.880656D+00 -0.604190D+00  0.625650D+00 -0.149763D+01
      2   0.747029D+01 -0.140932D+00 -0.119410D+00  0.143043D+01 -0.111984D+01
      3  -0.112792D+01 -0.326477D+01 -0.636125D+00 -0.738287D+00  0.557088D+01
                86            87            88            89            90 
      1   0.453093D+01 -0.292896D+01  0.757836D+00 -0.106444D+01  0.196868D+00
      2   0.872658D+00  0.479246D+00 -0.650194D+00  0.302346D+00  0.133874D+00
      3  -0.715887D+01  0.197493D+00 -0.233151D+01  0.160152D+01 -0.738157D+00
                91            92            93            94            95 
      1  -0.430467D+00 -0.703270D-01 -0.909723D+00 -0.155913D+00 -0.209287D+00
      2  -0.932108D-01  0.451855D+00 -0.109464D+01  0.193332D+00 -0.243672D+00
      3  -0.100653D+02  0.912294D+01 -0.249617D+00  0.128232D+02 -0.180518D+02
                96            97            98            99           100 
      1  -0.110469D+01 -0.957987D+00  0.104447D+01 -0.318503D+00  0.441426D+00
      2   0.242071D+01 -0.158034D+01  0.194872D+01  0.105424D+00 -0.101268D+01
      3   0.625922D+00  0.297233D+00 -0.940847D+00 -0.340033D+00 -0.513355D+00
               101           102           103           104           105 
      1  -0.621430D+00  0.162710D+01 -0.508637D+00  0.164914D+01 -0.253216D+01
      2  -0.145121D+00 -0.255574D+00  0.626582D-02 -0.614206D+00 -0.668673D-02
      3   0.877394D+00 -0.387485D+00  0.191832D+01 -0.435534D+00  0.114180D+01
               106           107           108           109           110 
      1   0.261206D+01 -0.221863D+01  0.130625D+02 -0.259613D+01  0.138348D+01
      2  -0.304393D+01  0.423776D+00 -0.274223D+01  0.209507D+01  0.286280D+00
      3  -0.310595D+01  0.129559D+01 -0.324480D+01 -0.111867D+02  0.303673D+01
               111           112           113           114           115 
      1   0.334238D+01  0.154134D+01 -0.134999D+01 -0.217327D+01  0.265987D+01
      2   0.913043D-01 -0.992588D-01  0.537838D+00 -0.569104D+00 -0.213222D+01
      3   0.240281D+01  0.748906D+01 -0.388098D+01 -0.165276D+01  0.645941D+01
               116           117           118           119           120 
      1  -0.884694D+00 -0.174818D+01  0.545735D-01  0.254326D+00 -0.907058D-01
      2  -0.596315D+00 -0.469707D+00 -0.305522D+01  0.456356D+00  0.405394D+01
      3  -0.181104D+01 -0.183525D+01 -0.150858D+01 -0.147571D+01 -0.311094D+00
               121           122           123           124           125 
      1  -0.558917D+00 -0.122946D+01 -0.128224D+01  0.873579D+00  0.477678D+01
      2   0.979049D+00 -0.291045D+01  0.851090D+01  0.294920D+01  0.690165D+01
      3  -0.378532D+00 -0.105602D+01  0.298589D+01  0.315743D+00  0.602268D+01
               126 
      1   0.630996D+00
      2  -0.257845D+02
      3  -0.715407D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.455480D+02  0.778250D+01  0.490154D+01  0.189408D+02  0.138288D+02
      2   0.226218D+02 -0.420062D+01 -0.347741D+01 -0.927227D+01 -0.139610D+02
      3   0.229262D+02 -0.358188D+01 -0.142413D+01 -0.966856D+01  0.132199D+00
      4   0.352747D+01 -0.104554D+02 -0.256524D+01  0.106796D+02 -0.190779D+01
      5   0.428525D+01 -0.249342D+01 -0.562253D+01  0.899184D+00 -0.167884D-01
      6   0.513162D+01  0.239932D+01 -0.189838D+00 -0.168833D-01  0.352955D+01
                 6             7             8             9            10 
      1  -0.137779D+01  0.135782D+02 -0.133803D+01  0.121151D+02  0.100713D+03
      2   0.163595D+01 -0.762431D+01  0.182222D+01  0.245353D+01 -0.506737D+02
      3  -0.258160D+00 -0.595386D+01 -0.484193D+00 -0.145686D+02 -0.500389D+02
      4   0.707776D+00  0.141304D+01  0.422033D+01  0.449979D+00 -0.436379D+01
      5   0.140299D+01  0.342466D+01 -0.290132D+00 -0.463694D+01 -0.127730D+01
      6   0.300426D+01  0.520610D+00  0.918287D+00 -0.389638D+01 -0.112941D+00
                11            12            13            14            15 
      1  -0.114122D+02 -0.255391D+01 -0.224737D+02  0.355791D+01 -0.399546D+01
      2   0.758041D+01  0.435943D-01  0.165901D+02  0.148167D+02  0.832960D+00
      3   0.383176D+01  0.251031D+01  0.588360D+01 -0.183746D+02  0.316250D+01
      4   0.294220D+02  0.345905D+01  0.319925D+02  0.187334D+01  0.335667D+01
      5   0.344004D+01  0.162965D+02  0.645457D+00  0.373413D+01 -0.136336D+02
      6   0.315568D-01  0.128276D+01  0.943883D+00  0.278941D+01  0.103860D+02
                16            17            18            19            20 
      1  -0.171252D+01 -0.262027D+01  0.565665D+01 -0.888605D+00  0.264245D+01
      2  -0.305304D+01 -0.245244D+01 -0.837511D+01  0.470757D+01 -0.129220D+01
      3   0.476556D+01  0.507270D+01  0.271846D+01 -0.381897D+01 -0.135026D+01
      4   0.222796D+01  0.633825D+01 -0.131501D+02  0.648569D+01  0.764657D+01
      5   0.255391D+02 -0.126646D+02  0.377036D+02  0.204555D+01 -0.114427D-01
      6   0.555675D+00  0.141662D+02  0.938060D+01 -0.177088D+01 -0.144293D+01
                21            22            23            24            25 
      1  -0.224063D+00 -0.102538D+02  0.129449D+01 -0.213308D+01 -0.101114D+02
      2  -0.116763D+01  0.439233D+01 -0.622334D+01  0.810719D+00  0.401262D+01
      3   0.139170D+01  0.586152D+01  0.492885D+01  0.132236D+01  0.609878D+01
      4   0.496309D+00 -0.745532D+01 -0.106526D+02 -0.992853D+00  0.236496D+01
      5   0.183987D+01  0.652121D+00 -0.134959D+00 -0.403014D+01 -0.671566D+00
      6   0.443964D+00 -0.272834D+01  0.758868D+00 -0.255788D+01 -0.614258D-01
                26            27            28            29            30 
      1  -0.143323D+01  0.541769D+01  0.152855D+02 -0.757296D+01  0.117239D+01
      2   0.441641D+01  0.877081D+01 -0.135893D+02  0.104490D+02  0.148229D+01
      3  -0.298318D+01 -0.141885D+02 -0.169618D+01 -0.287605D+01 -0.265468D+01
      4  -0.426821D+00 -0.509730D+00  0.535107D+01 -0.450372D+01 -0.324271D+01
      5   0.171021D+00 -0.165158D+01  0.704518D+00 -0.124907D+01  0.454561D+01
      6   0.134362D+01 -0.159259D+01 -0.563479D+01  0.161454D+01  0.718995D+01
                31            32            33            34            35 
      1  -0.263880D+01 -0.155737D+02  0.650343D+00 -0.121939D+01 -0.122488D+01
      2   0.822666D+01  0.257784D+02 -0.332546D+01  0.246478D+01 -0.326562D+01
      3  -0.558786D+01 -0.102047D+02  0.267512D+01 -0.124538D+01  0.449049D+01
      4   0.229543D+01  0.137410D+02  0.102900D+01 -0.413736D+01  0.540787D+00
      5  -0.725766D+00  0.268484D+00  0.245298D+01  0.409831D+01  0.261743D+01
      6   0.292888D+01 -0.394201D+01  0.228004D+01  0.764496D+01 -0.125707D+01
                36            37            38            39            40 
      1   0.475149D+01 -0.100708D+02 -0.128618D+02 -0.859350D+00  0.371894D+00
      2  -0.137839D+01  0.325598D+01  0.120800D+02 -0.143154D+01  0.523308D+01
      3  -0.337309D+01  0.681484D+01  0.781792D+00  0.229089D+01 -0.560498D+01
      4   0.642162D+01 -0.850186D+01 -0.145080D+02 -0.801314D-01 -0.236664D+02
      5   0.188923D+01 -0.662231D+00  0.324783D+00 -0.801868D+01  0.190262D+01
      6   0.147664D+02  0.860235D+00 -0.136749D+00 -0.160519D+01 -0.942673D+00
                41            42            43            44            45 
      1   0.643953D+01  0.199820D+00  0.274131D+01  0.329426D+01 -0.473923D+01
      2  -0.185630D+02  0.186499D+00 -0.275868D+01 -0.237604D+01 -0.668185D+01
      3   0.121235D+02 -0.386319D+00  0.173673D-01 -0.918227D+00  0.114211D+02
      4   0.301140D+02  0.890348D+00 -0.509097D+00  0.302341D+01  0.277224D+01
      5  -0.163560D+00  0.247232D+01  0.297612D+01  0.214059D+01  0.357215D+01
      6   0.150879D+01 -0.132716D+02  0.410638D+00  0.346318D+01 -0.829631D+00
                46            47            48            49            50 
      1   0.122083D+02 -0.636790D+01 -0.187696D+00 -0.114162D+02 -0.229638D+02
      2  -0.189497D+01 -0.256299D+01  0.464749D+00 -0.237613D+01  0.440017D+02
      3  -0.103133D+02  0.893090D+01 -0.277053D+00  0.137924D+02 -0.210379D+02
      4  -0.193178D+02  0.244069D+02  0.840057D-01  0.273920D+02 -0.569261D+02
      5   0.464962D+00 -0.399206D+00  0.796909D+01 -0.165069D+01  0.830503D+00
      6  -0.406476D+00  0.348116D+00 -0.360962D+01  0.118598D+01 -0.145173D+01
                51            52            53            54            55 
      1   0.374968D+00 -0.530334D+00 -0.197402D+00 -0.389997D+01  0.567283D+02
      2  -0.156586D+00  0.980543D+00  0.738241D+00  0.334014D+01 -0.333852D+02
      3  -0.218382D+00 -0.450209D+00 -0.540839D+00  0.559827D+00 -0.233432D+02
      4  -0.144976D+00  0.363840D+00 -0.119925D+01 -0.133453D+02  0.216058D+02
      5  -0.108961D+02  0.969017D+01 -0.135304D+02 -0.113535D+01 -0.117832D-01
      6   0.171943D+02 -0.416441D+01  0.141587D+02  0.568056D+00 -0.401254D+00
                56            57            58            59            60 
      1   0.988032D+01  0.141690D+00 -0.532435D+01  0.138956D+02  0.449651D+00
      2  -0.344352D+01  0.356817D+00  0.635864D+01 -0.615694D+01 -0.147772D+00
      3  -0.643680D+01 -0.498507D+00 -0.103429D+01 -0.773868D+01 -0.301879D+00
      4   0.211951D+02 -0.429056D+00  0.210417D+02  0.236840D+01 -0.104383D+01
      5   0.183901D+00  0.170385D+02  0.211161D+00 -0.855612D+00  0.420002D+01
      6  -0.302944D+00  0.455868D+01 -0.792527D+00 -0.822161D+00  0.713275D+01
                61            62            63            64            65 
      1  -0.134686D+01 -0.111430D+01  0.700119D+01  0.480458D+00 -0.541776D+00
      2   0.133302D+01  0.376406D-01 -0.856199D+01 -0.351399D+01  0.267390D+00
      3   0.138398D-01  0.107666D+01  0.156081D+01  0.303353D+01  0.274387D+00
      4  -0.587652D+00 -0.169338D+01  0.540993D+01 -0.294231D+00  0.272428D+00
      5   0.162182D+02  0.612621D+01 -0.308340D+01 -0.685306D+00  0.339328D-01
      6   0.196029D+01  0.486855D+01 -0.523162D+00  0.642309D+00  0.300408D+00
                66            67            68            69            70 
      1   0.774177D+00 -0.138313D+00 -0.429660D+01  0.246186D+00  0.223567D+01
      2   0.977614D+00 -0.742317D+00  0.110387D+01  0.874997D+00  0.997200D+00
      3  -0.175179D+01  0.880630D+00  0.319274D+01 -0.112118D+01 -0.323287D+01
      4   0.228469D+00  0.221760D+01  0.871326D+00  0.375043D+00 -0.104768D+01
      5   0.452400D+01 -0.399243D+00  0.164366D+00  0.496370D+00  0.416139D+01
      6  -0.403734D+00  0.137499D+00 -0.376263D+00  0.583165D+01 -0.261891D+00
                71            72            73            74            75 
      1  -0.102808D+01 -0.169785D+02  0.340050D+01 -0.598427D+00  0.210808D+01
      2   0.825451D+00 -0.124699D+02 -0.451760D+01  0.206937D+00  0.549625D+00
      3   0.202624D+00  0.294484D+02  0.111710D+01  0.391489D+00 -0.265771D+01
      4   0.903584D+00  0.520033D+00 -0.533055D+00  0.217527D+01  0.142720D+01
      5  -0.578535D-01  0.174799D+01 -0.831330D+00  0.813768D+00  0.609592D+01
      6   0.381808D+01  0.263337D+01  0.392542D+00 -0.619062D+00 -0.349118D+00
                76            77            78            79            80 
      1  -0.274845D+01 -0.474847D+01  0.284684D+00  0.605985D+01 -0.248926D+01
      2   0.136319D+01  0.219698D+01  0.912839D+00 -0.116510D+01  0.620429D+00
      3   0.138526D+01  0.255150D+01 -0.119752D+01 -0.489475D+01  0.186883D+01
      4   0.482753D+00  0.282752D+00  0.118489D+01  0.190373D+01  0.846461D+00
      5   0.608068D+00  0.118419D+01 -0.637156D+00  0.229811D+01  0.110457D+01
      6  -0.508674D+00  0.837187D+00  0.524195D+01 -0.104015D+01  0.535642D+01
                81            82            83            84            85 
      1  -0.226925D+02  0.194410D+01  0.165186D+01 -0.605980D+00  0.920962D+01
      2  -0.856188D+01  0.161196D+01 -0.190919D+01  0.975926D+00 -0.801872D+01
      3   0.312543D+02 -0.355606D+01  0.257327D+00 -0.369947D+00 -0.119089D+01
      4  -0.931663D-01 -0.848122D+00  0.595895D+01  0.107215D+00  0.236335D+01
      5   0.104582D+02 -0.167008D+00  0.475107D+00  0.207760D+01 -0.230911D+00
      6   0.911268D+01 -0.720458D+00 -0.222539D+00 -0.446425D+00 -0.254669D-01
                86            87            88            89            90 
      1  -0.201834D+02 -0.386285D+00 -0.390315D+01  0.313021D+01 -0.451890D+01
      2   0.283281D+02 -0.114080D+01  0.270366D+01 -0.379987D+01  0.221245D+01
      3  -0.814469D+01  0.152709D+01  0.119949D+01  0.669659D+00  0.230645D+01
      4   0.730982D+01 -0.291851D+00  0.674763D+00 -0.176429D+01  0.605636D+00
      5   0.313096D+00  0.817748D+00  0.100830D+01  0.816914D+00  0.115605D+00
      6   0.913955D+00  0.406513D+01 -0.135715D+01  0.497302D+01 -0.203260D+00
                91            92            93            94            95 
      1  -0.143607D+02  0.488528D+01 -0.328561D+00  0.177266D+02 -0.690812D+01
      2   0.116025D+02 -0.119286D+01  0.457774D+00 -0.948897D+01  0.105662D+02
      3   0.275821D+01 -0.369242D+01 -0.129213D+00 -0.823759D+01 -0.365812D+01
      4   0.344421D+01  0.223199D-03  0.402178D+00  0.715686D+01  0.204159D+02
      5   0.259677D+00 -0.154011D+00 -0.135166D+01 -0.341193D+00  0.599230D+00
      6   0.107979D+00  0.178725D+00  0.176149D+01  0.466364D+00  0.261693D+00
                96            97            98            99           100 
      1  -0.809644D-01  0.781562D+00 -0.341517D+00 -0.618094D+00 -0.137433D+01
      2   0.623546D-01 -0.450118D+00  0.393416D+00  0.593590D-02  0.106763D+01
      3   0.186098D-01 -0.331445D+00 -0.518989D-01  0.612158D+00  0.306706D+00
      4   0.454364D-01  0.214792D+00  0.669539D+00  0.296119D+01 -0.641925D-01
      5   0.444626D+01  0.322422D+01  0.281798D+01  0.328343D+00  0.679571D+00
      6   0.164796D+01  0.156850D+01  0.266954D+01  0.403352D+00 -0.107422D+01
               101           102           103           104           105 
      1   0.187600D+01 -0.209575D+01  0.171035D+00 -0.451564D+01  0.282096D+01
      2  -0.194779D+01  0.134620D+01 -0.340286D+00  0.471632D+01 -0.293205D+01
      3   0.717883D-01  0.749555D+00  0.169251D+00 -0.200676D+00  0.111089D+00
      4   0.264977D+01 -0.174757D+01  0.306772D+01 -0.143503D+01  0.124526D+01
      5  -0.961665D+00  0.203696D+01 -0.216520D+00  0.446053D+00 -0.781058D+00
      6   0.287732D+01 -0.313131D+01  0.192620D+01 -0.361443D+01  0.695639D+01
               106           107           108           109           110 
      1  -0.810784D+00  0.770651D+01 -0.127178D+02 -0.245933D+01  0.808462D+01
      2  -0.177891D+00 -0.542702D+01 -0.109820D+01  0.688461D+01 -0.130359D+02
      3   0.988675D+00 -0.227949D+01  0.138160D+02 -0.442528D+01  0.495131D+01
      4  -0.331247D+01  0.151312D+01 -0.240544D+01 -0.864070D+01  0.914178D+01
      5   0.216007D+01 -0.359702D+00 -0.173861D+00 -0.155468D+01  0.166326D+01
      6  -0.370368D+01  0.101050D+02 -0.229149D+02  0.523126D+01 -0.468695D+01
               111           112           113           114           115 
      1   0.121100D+01  0.534354D+01 -0.877241D+01 -0.197052D+01  0.272946D+01
      2  -0.324466D+01 -0.896873D+01  0.148779D+02  0.370529D+01 -0.353619D+01
      3   0.203366D+01  0.362520D+01 -0.610552D+01 -0.173477D+01  0.806731D+00
      4   0.340634D+01  0.930568D+01 -0.850191D+01 -0.269315D+01  0.501511D+01
      5   0.149790D+01  0.179427D+00 -0.132564D+01 -0.103256D+01  0.178865D+01
      6  -0.568206D+01 -0.382825D+01  0.479823D+01  0.464233D+01 -0.500111D+01
               116           117           118           119           120 
      1  -0.449657D+01 -0.453862D+01  0.557454D+01  0.317467D+01 -0.619429D+01
      2   0.556581D+01  0.315366D+01 -0.499358D+01 -0.131001D+01  0.403702D+01
      3  -0.106924D+01  0.138496D+01 -0.580957D+00 -0.186466D+01  0.215727D+01
      4  -0.343716D+01 -0.411033D+01  0.261642D+01  0.361891D+01 -0.102374D+01
      5  -0.201291D+01 -0.179106D+01 -0.530543D+01 -0.114366D+01  0.121254D+02
      6   0.698211D+01  0.488986D+01 -0.224493D+01 -0.338812D+00  0.180454D+00
               121           122           123           124           125 
      1   0.291892D+01 -0.240141D+01  0.456928D+01 -0.712123D+01  0.180432D+01
      2  -0.233394D+01  0.121244D+01 -0.622522D+00  0.764389D+01  0.255316D+01
      3  -0.584980D+00  0.118897D+01 -0.394676D+01 -0.522661D+00 -0.435748D+01
      4   0.435084D+01  0.291370D+01 -0.572331D+01 -0.458394D+01 -0.953458D+01
      5  -0.153372D+01 -0.504350D+01  0.147220D+02  0.153086D+02  0.135879D+02
      6  -0.801528D+00 -0.466877D+01  0.850119D+01  0.339612D+01  0.545524D+01
               126 
      1  -0.494149D+01
      2  -0.135122D+02
      3   0.184537D+02
      4   0.144735D+02
      5  -0.453984D+02
      6  -0.112721D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x         -0.103347D+01     -0.262682D+01     -0.876214D+01
   y          0.111949D+01      0.284546D+01      0.949143D+01
   z          0.169205D+00      0.430077D+00      0.143458D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.830751D+02      0.123105D+02      0.136972D+02
   yx        -0.434969D+00     -0.644557D-01     -0.717166D-01
   yy         0.679882D+02      0.100748D+02      0.112097D+02
   zx        -0.254365D+01     -0.376930D+00     -0.419391D+00
   zy        -0.449004D+00     -0.665356D-01     -0.740308D-01
   zz         0.549928D+02      0.814910D+01      0.906709D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.764332D+02      0.113262D+02      0.126021D+02
   aniso      0.264120D+02      0.391385D+01      0.435475D+01
   xx         0.912244D+02      0.135181D+02      0.150409D+02
   yx         0.466977D+00      0.691989D-01      0.769942D-01
   yy         0.770208D+02      0.114133D+02      0.126990D+02
   zx        -0.205555D+01     -0.304600D+00     -0.338914D+00
   zy         0.522319D+00      0.773997D-01      0.861187D-01
   zz         0.610545D+02      0.904734D+01      0.100665D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.94000012         -0.81818126          0.13095906
    16         -2.91856911         -2.23876450          3.11824005
     6          0.82960830         -0.00081454          0.09270867
     7          1.54512374          1.90669198          1.96163149
     6          1.59214928          0.89978787         -2.57123089
     8          0.77326356         -0.02053867         -4.47577812
     8          3.30841147          2.75490551         -2.56162652
     1          2.00823038         -1.66367551          0.44095737
     1         -3.16168804          0.82732513         -0.10993913
     1         -2.32975345         -2.09711668         -1.42691867
     1          3.59376363          3.16168725         -0.77142242
     1          0.16655023          3.22802696          2.14655594
     1          1.78548520          1.11446523          3.68534920
     1         -1.72529440         -4.45698882          2.79677521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.153296D+01      0.389638D+01      0.129969D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.648234D+02      0.960584D+01      0.106879D+02
   yx         0.104552D+02      0.154931D+01      0.172384D+01
   yy         0.658113D+02      0.975223D+01      0.108508D+02
   zx        -0.628525D+01     -0.931378D+00     -0.103630D+01
   zy        -0.461384D+01     -0.683701D+00     -0.760719D+00
   zz         0.754214D+02      0.111763D+02      0.124353D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.764332D+02      0.113262D+02      0.126021D+02
   aniso      0.264120D+02      0.391385D+01      0.435475D+01
   xx         0.736394D+02      0.109122D+02      0.121415D+02
   yx         0.121020D+02      0.179333D+01      0.199535D+01
   yy         0.724481D+02      0.107357D+02      0.119451D+02
   zx        -0.569939D+01     -0.844563D+00     -0.939703D+00
   zy        -0.433237D+01     -0.641991D+00     -0.714311D+00
   zz         0.832122D+02      0.123308D+02      0.137198D+02

 ----------------------------------------------------------------------
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 0001796,-0.00000308,-0.00001136,-0.00003297,-0.00001939,0.00002840,-0.
 00000543,0.00001896,-0.00000562,0.00003312,-0.00004220,-0.00000466,-0.
 00000804,0.00001886,-0.00000400,0.00002801,-0.00001655,0.00000687,0.00
 000499,0.00000624,-0.00001277,0.00000469,0.00000062,-0.00000131,0.0000
 0780,-0.00000756,-0.00000859,-0.00002102,0.00002925,-0.00000575,0.0000
 0700,-0.00000165,0.00000052,0.00000372,-0.00000005,-0.00000220,0.00000
 046,-0.00000209,0.00000588\\\@


 IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY 
 MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD.

                             -- GEORGE R. HARRISON
 Job cpu time:       0 days  2 hours 19 minutes 36.0 seconds.
 Elapsed time:       0 days  0 hours 17 minutes 29.8 seconds.
 File lengths (MBytes):  RWF=    218 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 11:04:37 2021.
